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PUBCHEM-ZINC00403454

 MMsINC code: MMs02676522
Type: Neutral
Formula: C9H12O2
SMILES:   O(CC)c1cc(ccc1)CO
InChI:   InChI=1/C9H12O2/c1-2-11-9-5-3-4-8(6-9)7-10/h3-6,10H,2,7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.193 g/mol  logS: -1.53349  SlogP: 1.844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360142  Sterimol/B1: 2.41928  Sterimol/B2: 2.4488  Sterimol/B3: 2.77959
  Sterimol/B4: 5.43651  Sterimol/L: 12.2885 
 
 Surface and Volume Properties
  Accessible surface: 367.673  Positive charged surface: 252.493  Negative charged surface: 115.18  Volume: 159.5
  Hydrophobic surface: 274.456  Hydrophilic surface: 93.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.