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ENAMINE-ZINC04580078

MMsINC code: MMs01548633

Type: Neutral
Formula: C20H21NO4
SMILES:   O1c2cc(OCC(=O)c3cc(n(CCC)c3C)C)ccc2C=CC1=O
InChI:   InChI=1/C20H21NO4/c1-4-9-21-13(2)10-17(14(21)3)18(22)12-24-16-7-5-15-6-8-20(23)25-19(15)11-16/h5-8,10-11H,4,9,12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=84.9238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.391 g/mol  logS: -4.41362  SlogP: 3.97524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159319  Sterimol/B1: 2.4897  Sterimol/B2: 3.68011  Sterimol/B3: 3.95756
  Sterimol/B4: 5.26739  Sterimol/L: 20.0172 
 
 Surface and Volume Properties
  Accessible surface: 618.871  Positive charged surface: 368.597  Negative charged surface: 250.274  Volume: 332
  Hydrophobic surface: 481.753  Hydrophilic surface: 137.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.