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PUBCHEM-ZINC06020987

 MMsINC code: MMs03496191
Type: Neutral
Formula: C9H12O3
SMILES:   Oc1cc(ccc1O)CC(O)C
InChI:   InChI=1/C9H12O3/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,10-12H,4H2,1H3/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.192 g/mol  logS: -0.82068  SlogP: 1.02107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827228  Sterimol/B1: 2.97379  Sterimol/B2: 3.13957  Sterimol/B3: 3.85316
  Sterimol/B4: 3.90279  Sterimol/L: 11.8064 
 
 Surface and Volume Properties
  Accessible surface: 369.058  Positive charged surface: 248.125  Negative charged surface: 120.934  Volume: 165.625
  Hydrophobic surface: 210.988  Hydrophilic surface: 158.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.