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NCID-ZINC05045971

 MMsINC code: MMs02431455
Type: Neutral
Formula: C16H14O2
SMILES:   OC(=O)\C=C(\C)/c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C16H14O2/c1-12(11-16(17)18)13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-11H,1H3,(H,17,18)/b12-11+

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Potential Energy
Epot(MMFF94)=70.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.286 g/mol  logS: -4.61688  SlogP: 3.8415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414495  Sterimol/B1: 2.32308  Sterimol/B2: 2.66301  Sterimol/B3: 4.49874
  Sterimol/B4: 4.63264  Sterimol/L: 16.2303 
 
 Surface and Volume Properties
  Accessible surface: 473.882  Positive charged surface: 248.022  Negative charged surface: 215.085  Volume: 241.625
  Hydrophobic surface: 383.577  Hydrophilic surface: 90.305
 
 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


MMs02431456
NCID-ZINC05045971