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NCID-ZINC01681246

 MMsINC code: MMs02315206
Type: Neutral
Formula: C13H16O
SMILES:   OC(C1CCC=CC1)c1ccccc1
InChI:   InChI=1/C13H16O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-5,7-8,12-14H,6,9-10H2/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.27 g/mol  logS: -2.16595  SlogP: 3.1718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153731  Sterimol/B1: 2.47393  Sterimol/B2: 3.73348  Sterimol/B3: 4.14912
  Sterimol/B4: 4.58804  Sterimol/L: 12.2383 
 
 Surface and Volume Properties
  Accessible surface: 403.586  Positive charged surface: 251.689  Negative charged surface: 151.896  Volume: 204
  Hydrophobic surface: 339.639  Hydrophilic surface: 63.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.