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IBS-ZINC00184038

 MMsINC code: MMs01731505
Type: Neutral
Formula: C13H16O2
SMILES:   O1C(CC(CC1C)=C)c1ccccc1O
InChI:   InChI=1/C13H16O2/c1-9-7-10(2)15-13(8-9)11-5-3-4-6-12(11)14/h3-6,10,13-14H,1,7-8H2,2H3/t10-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.269 g/mol  logS: -2.19829  SlogP: 3.2839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165461  Sterimol/B1: 2.27259  Sterimol/B2: 3.13801  Sterimol/B3: 5.02041
  Sterimol/B4: 5.08917  Sterimol/L: 12.2034 
 
 Surface and Volume Properties
  Accessible surface: 419.394  Positive charged surface: 263.023  Negative charged surface: 156.371  Volume: 214
  Hydrophobic surface: 322.093  Hydrophilic surface: 97.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.