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NCID-ZINC00002502

 MMsINC code: MMs02212821
Type: Neutral
Formula: C9H12O2
SMILES:   Oc1cc(ccc1O)CCC
InChI:   InChI=1/C9H12O2/c1-2-3-7-4-5-8(10)9(11)6-7/h4-6,10-11H,2-3H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.193 g/mol  logS: -2.16534  SlogP: 2.05027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591798  Sterimol/B1: 2.47454  Sterimol/B2: 3.02654  Sterimol/B3: 3.66378
  Sterimol/B4: 4.08895  Sterimol/L: 11.7592 
 
 Surface and Volume Properties
  Accessible surface: 360.077  Positive charged surface: 240.137  Negative charged surface: 119.94  Volume: 159
  Hydrophobic surface: 239.219  Hydrophilic surface: 120.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.