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FDA-ZINC03830729

 MMsINC code: MMs01726645
Type: Neutral
Formula: C27H29NO11
SMILES:   O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)cc
c3)c2O)C(=O)CO
InChI:   InChI=1/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17+,22+,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 543.525 g/mol  logS: -3.8296  SlogP: 0.09677  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0798808  Sterimol/B1: 2.21775  Sterimol/B2: 3.14299  Sterimol/B3: 6.67189
  Sterimol/B4: 11.6238  Sterimol/L: 16.5767 
 
 Surface and Volume Properties
  Accessible surface: 777.857  Positive charged surface: 556.344  Negative charged surface: 221.514  Volume: 468.75
  Hydrophobic surface: 447.826  Hydrophilic surface: 330.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 12  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01726646
FDA-ZINC03830729