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NCID-ZINC04918256

 MMsINC code: MMs02416145
Type: Neutral
Formula: C14H20O2
SMILES:   O(C\C=C/COCCCC)c1ccccc1
InChI:   InChI=1/C14H20O2/c1-2-3-11-15-12-7-8-13-16-14-9-5-4-6-10-14/h4-10H,2-3,11-13H2,1H3/b8-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.312 g/mol  logS: -3.12792  SlogP: 3.4383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243951  Sterimol/B1: 2.73251  Sterimol/B2: 3.29382  Sterimol/B3: 3.53947
  Sterimol/B4: 5.89465  Sterimol/L: 17.3019 
 
 Surface and Volume Properties
  Accessible surface: 525.152  Positive charged surface: 354.514  Negative charged surface: 170.638  Volume: 245.375
  Hydrophobic surface: 446.929  Hydrophilic surface: 78.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.