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PUBCHEM-ZINC02566113

 MMsINC code: MMs02901976
Type: Neutral
Formula: C9H12O4
SMILES:   O(C)c1cc(OC)cc(OC)c1O
InChI:   InChI=1/C9H12O4/c1-11-6-4-7(12-2)9(10)8(5-6)13-3/h4-5,10H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.191 g/mol  logS: -1.17407  SlogP: 1.418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343737  Sterimol/B1: 2.36188  Sterimol/B2: 2.50402  Sterimol/B3: 2.56193
  Sterimol/B4: 7.33365  Sterimol/L: 11.5167 
 
 Surface and Volume Properties
  Accessible surface: 387.744  Positive charged surface: 323.183  Negative charged surface: 64.5608  Volume: 174
  Hydrophobic surface: 312.013  Hydrophilic surface: 75.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.