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NCID-ZINC01764742

 MMsINC code: MMs02369150
Type: Neutral
Formula: C11H12O2
SMILES:   OC(=O)\C(=C\Cc1ccccc1)\C
InChI:   InChI=1/C11H12O2/c1-9(11(12)13)7-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,12,13)/b9-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.215 g/mol  logS: -2.25197  SlogP: 2.25997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150259  Sterimol/B1: 2.53814  Sterimol/B2: 2.54003  Sterimol/B3: 4.64155
  Sterimol/B4: 4.8195  Sterimol/L: 11.846 
 
 Surface and Volume Properties
  Accessible surface: 394.793  Positive charged surface: 228.801  Negative charged surface: 165.992  Volume: 183.625
  Hydrophobic surface: 302.877  Hydrophilic surface: 91.916
 
 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


MMs02369151
NCID-ZINC01764742