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ENAMINE-ZINC03262677

MMsINC code: MMs01337647

Type: Neutral
Formula: C20H16O7
SMILES:   O1c2c(C(=O)C(c3cc4OCCOc4cc3)=C1C)c(O)cc(OC(=O)C)c2
InChI:   InChI=1/C20H16O7/c1-10-18(12-3-4-15-16(7-12)25-6-5-24-15)20(23)19-14(22)8-13(27-11(2)21)9-17(19)26-10/h3-4,7-9,22H,5-6H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=114.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.341 g/mol  logS: -4.80661  SlogP: 3.095  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.045399  Sterimol/B1: 2.09993  Sterimol/B2: 2.85309  Sterimol/B3: 3.99356
  Sterimol/B4: 7.27602  Sterimol/L: 19.2771 
 
 Surface and Volume Properties
  Accessible surface: 604.384  Positive charged surface: 390.494  Negative charged surface: 213.89  Volume: 323.25
  Hydrophobic surface: 469.234  Hydrophilic surface: 135.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.