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NCID-ZINC01717744

 MMsINC code: MMs02343181
Type: Neutral
Formula: C13H14O2
SMILES:   OC(=O)C(c1ccccc1)=C1CCCC1
InChI:   InChI=1/C13H14O2/c14-13(15)12(11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.253 g/mol  logS: -3.4493  SlogP: 3.0988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12523  Sterimol/B1: 2.95933  Sterimol/B2: 3.17154  Sterimol/B3: 3.32177
  Sterimol/B4: 6.34981  Sterimol/L: 12.0775 
 
 Surface and Volume Properties
  Accessible surface: 416.418  Positive charged surface: 272.968  Negative charged surface: 143.45  Volume: 206.125
  Hydrophobic surface: 334.032  Hydrophilic surface: 82.386
 
 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


MMs02343182
NCID-ZINC01717744