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NANOSIN-ZINC03108539

 MMsINC code: MMs02202691
Type: Neutral
Formula: C14H18O2
SMILES:   OC(=O)\C=C(\C)/c1ccc(cc1)CCCC
InChI:   InChI=1/C14H18O2/c1-3-4-5-12-6-8-13(9-7-12)11(2)10-14(15)16/h6-10H,3-5H2,1-2H3,(H,15,16)/b11-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.296 g/mol  logS: -4.21008  SlogP: 3.51707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579494  Sterimol/B1: 2.5366  Sterimol/B2: 3.18108  Sterimol/B3: 4.1216
  Sterimol/B4: 4.38647  Sterimol/L: 16.7614 
 
 Surface and Volume Properties
  Accessible surface: 483.407  Positive charged surface: 316.549  Negative charged surface: 166.859  Volume: 233.75
  Hydrophobic surface: 369.464  Hydrophilic surface: 113.943
 
 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


MMs02202692
NANOSIN-ZINC03108539