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NCID-ZINC01679842

 MMsINC code: MMs02314381
Type: Neutral
Formula: C10H12O
SMILES:   O(CC=C)c1cc(ccc1)C
InChI:   InChI=1/C10H12O/c1-3-7-11-10-6-4-5-9(2)8-10/h3-6,8H,1,7H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.205 g/mol  logS: -2.40541  SlogP: 2.55982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02901  Sterimol/B1: 2.436  Sterimol/B2: 2.53216  Sterimol/B3: 2.76972
  Sterimol/B4: 5.56171  Sterimol/L: 12.9796 
 
 Surface and Volume Properties
  Accessible surface: 376.591  Positive charged surface: 221.366  Negative charged surface: 155.226  Volume: 168
  Hydrophobic surface: 310.178  Hydrophilic surface: 66.413
 
 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.