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NCID-ZINC01696202

MMsINC code: MMs02326977

Type: Neutral
Formula: C13H12O4
SMILES:   O1c2c(C=C(CCOC(=O)C)C1=O)cccc2
InChI:   InChI=1/C13H12O4/c1-9(14)16-7-6-11-8-10-4-2-3-5-12(10)17-13(11)15/h2-5,8H,6-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=48.9158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.235 g/mol  logS: -3.07804  SlogP: 1.9422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450813  Sterimol/B1: 3.24712  Sterimol/B2: 3.55572  Sterimol/B3: 3.61955
  Sterimol/B4: 4.77455  Sterimol/L: 15.369 
 
 Surface and Volume Properties
  Accessible surface: 455.239  Positive charged surface: 264.223  Negative charged surface: 191.015  Volume: 217.125
  Hydrophobic surface: 353.848  Hydrophilic surface: 101.391
 
 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.