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ENAMINE-ZINC03525757

MMsINC code: MMs01491512

Type: Neutral
Formula: C20H17NO7
SMILES:   o1c2c(cccc2)c(NC(=O)COC(=O)c2ccccc2O)c1C(OCC)=O
InChI:   InChI=1/C20H17NO7/c1-2-26-20(25)18-17(13-8-4-6-10-15(13)28-18)21-16(23)11-27-19(24)12-7-3-5-9-14(12)22/h3-10,22H,2,11H2,1H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=108.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.356 g/mol  logS: -5.70828  SlogP: 3.1106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190621  Sterimol/B1: 2.43956  Sterimol/B2: 2.51721  Sterimol/B3: 3.79343
  Sterimol/B4: 9.90635  Sterimol/L: 19.1288 
 
 Surface and Volume Properties
  Accessible surface: 658.501  Positive charged surface: 409.494  Negative charged surface: 244.167  Volume: 342.25
  Hydrophobic surface: 483.843  Hydrophilic surface: 174.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.