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NCID-ZINC01677916

 MMsINC code: MMs02312835
Type: Neutral
Formula: C10H14O
SMILES:   O=C(C)C=1CC(CC=1)=C(C)C
InChI:   InChI=1/C10H14O/c1-7(2)9-4-5-10(6-9)8(3)11/h5H,4,6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.221 g/mol  logS: -2.15086  SlogP: 2.632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0495793  Sterimol/B1: 2.38758  Sterimol/B2: 2.51248  Sterimol/B3: 3.78746
  Sterimol/B4: 4.3117  Sterimol/L: 11.1924 
 
 Surface and Volume Properties
  Accessible surface: 371.305  Positive charged surface: 240.647  Negative charged surface: 130.658  Volume: 170.25
  Hydrophobic surface: 299.95  Hydrophilic surface: 71.355
 
 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.