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PUBCHEM-ZINC00003736

 MMsINC code: MMs02625675
Type: Neutral
Formula: C9H8O3
SMILES:   O(C(=O)C)C1=CC=CC=CC1=O
InChI:   InChI=1/C9H8O3/c1-7(10)12-9-6-4-2-3-5-8(9)11/h2-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.16 g/mol  logS: -1.97774  SlogP: 1.1285  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0358439  Sterimol/B1: 2.57174  Sterimol/B2: 3.04728  Sterimol/B3: 3.96571
  Sterimol/B4: 4.19318  Sterimol/L: 11.2062 
 
 Surface and Volume Properties
  Accessible surface: 350.86  Positive charged surface: 182.01  Negative charged surface: 168.85  Volume: 155.25
  Hydrophobic surface: 280.112  Hydrophilic surface: 70.748
 
 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.