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NCID-ZINC01643839

 MMsINC code: MMs02285168
Type: Neutral
Formula: C10H14O2
SMILES:   OC(CCCO)c1ccccc1
InChI:   InChI=1/C10H14O2/c11-8-4-7-10(12)9-5-2-1-3-6-9/h1-3,5-6,10-12H,4,7-8H2/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.22 g/mol  logS: -1.3569  SlogP: 1.588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917345  Sterimol/B1: 2.26369  Sterimol/B2: 3.56746  Sterimol/B3: 3.73169
  Sterimol/B4: 4.02949  Sterimol/L: 13.2138 
 
 Surface and Volume Properties
  Accessible surface: 389.493  Positive charged surface: 254.795  Negative charged surface: 134.698  Volume: 177.25
  Hydrophobic surface: 299.038  Hydrophilic surface: 90.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.