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NCID-ZINC01556233

 MMsINC code: MMs02219746
Type: Neutral
Formula: C11H14O
SMILES:   O(CC=C)c1cc(cc(c1)C)C
InChI:   InChI=1/C11H14O/c1-4-5-12-11-7-9(2)6-10(3)8-11/h4,6-8H,1,5H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.232 g/mol  logS: -2.87933  SlogP: 2.86824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349059  Sterimol/B1: 2.01671  Sterimol/B2: 2.58058  Sterimol/B3: 2.69953
  Sterimol/B4: 7.12812  Sterimol/L: 12.9554 
 
 Surface and Volume Properties
  Accessible surface: 407.713  Positive charged surface: 247.168  Negative charged surface: 160.545  Volume: 184.75
  Hydrophobic surface: 337.017  Hydrophilic surface: 70.696
 
 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.