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PUBCHEM-ZINC03612751

 MMsINC code: MMs03022166
Type: Neutral
Formula: C9H12O3
SMILES:   Oc1cc(ccc1O)C(O)CC
InChI:   InChI=1/C9H12O3/c1-2-7(10)6-3-4-8(11)9(12)5-6/h3-5,7,10-12H,2H2,1H3/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.192 g/mol  logS: -0.96098  SlogP: 1.6367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832407  Sterimol/B1: 2.44404  Sterimol/B2: 3.33007  Sterimol/B3: 3.63579
  Sterimol/B4: 4.34068  Sterimol/L: 11.528 
 
 Surface and Volume Properties
  Accessible surface: 365.739  Positive charged surface: 235.827  Negative charged surface: 129.912  Volume: 162.375
  Hydrophobic surface: 208.993  Hydrophilic surface: 156.746
 
 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.