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NCID-ZINC05105574

 MMsINC code: MMs02441853
Type: Neutral
Formula: C12H12O
SMILES:   O=C(\C=C\C=C/c1ccccc1)C
InChI:   InChI=1/C12H12O/c1-11(13)7-5-6-10-12-8-3-2-4-9-12/h2-10H,1H3/b7-5+,10-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.227 g/mol  logS: -3.33569  SlogP: 2.845  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.038102  Sterimol/B1: 2.37813  Sterimol/B2: 3.04166  Sterimol/B3: 3.26534
  Sterimol/B4: 5.16542  Sterimol/L: 12.7054 
 
 Surface and Volume Properties
  Accessible surface: 400.346  Positive charged surface: 217.711  Negative charged surface: 182.635  Volume: 186.375
  Hydrophobic surface: 363.599  Hydrophilic surface: 36.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.