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FDA-ZINC03830383

 MMsINC code: MMs01726186
Type: Neutral
Formula: C26H27NO10
SMILES:   O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(O)ccc
3)c2O)C(=O)C
InChI:   InChI=1/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9-,13-,15-,16+,21+,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.499 g/mol  logS: -3.62717  SlogP: 0.82137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880405  Sterimol/B1: 2.21183  Sterimol/B2: 3.87911  Sterimol/B3: 6.68712
  Sterimol/B4: 10.2966  Sterimol/L: 17.4925 
 
 Surface and Volume Properties
  Accessible surface: 722.198  Positive charged surface: 476.27  Negative charged surface: 245.927  Volume: 443.125
  Hydrophobic surface: 403.978  Hydrophilic surface: 318.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 11  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


MMs01726187
FDA-ZINC03830383