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NCID-ZINC05812747

 MMsINC code: MMs02501753
Type: Neutral
Formula: C20H19NO10
SMILES:   O1c2c(OC1)cc1c(C(=O)NC3C1=CC(O)C(OC(=O)C)C3OC(=O)C)c2OC(=O)C
InChI:   InChI=1/C20H19NO10/c1-7(22)29-16-12(25)4-11-10-5-13-17(28-6-27-13)18(30-8(2)23)14(10)20(26)21-15(11)19(16)31-9(3)24/h4-5,12,15-16,19,25H,6H2,1-3H3,(H,21,26)/t12-,15+,16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.369 g/mol  logS: -3.2548  SlogP: 0.0739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204898  Sterimol/B1: 2.1876  Sterimol/B2: 4.92689  Sterimol/B3: 5.01826
  Sterimol/B4: 9.14373  Sterimol/L: 15.3909 
 
 Surface and Volume Properties
  Accessible surface: 652.217  Positive charged surface: 414.337  Negative charged surface: 237.88  Volume: 362.5
  Hydrophobic surface: 414.033  Hydrophilic surface: 238.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.