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ENAMINE-ZINC03287983

MMsINC code: MMs01351576

Type: Neutral
Formula: C20H12O4
SMILES:   o1c2c(cc(OC(=O)c3ccc(cc3)C=O)cc2)c2c1cccc2
InChI:   InChI=1/C20H12O4/c21-12-13-5-7-14(8-6-13)20(22)23-15-9-10-19-17(11-15)16-3-1-2-4-18(16)24-19/h1-12H

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.7613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.312 g/mol  logS: -6.79706  SlogP: 4.6177  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0359099  Sterimol/B1: 2.53656  Sterimol/B2: 3.06317  Sterimol/B3: 4.02237
  Sterimol/B4: 7.59841  Sterimol/L: 18.2405 
 
 Surface and Volume Properties
  Accessible surface: 557.043  Positive charged surface: 295.694  Negative charged surface: 250.425  Volume: 294
  Hydrophobic surface: 452.153  Hydrophilic surface: 104.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.