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PUBCHEM-ZINC05819511

 MMsINC code: MMs03398615
Type: Neutral
Formula: C9H12O
SMILES:   O=C(C)C=1CC=CC=1CC
InChI:   InChI=1/C9H12O/c1-3-8-5-4-6-9(8)7(2)10/h4-5H,3,6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.194 g/mol  logS: -1.82686  SlogP: 2.2419  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119949  Sterimol/B1: 2.16338  Sterimol/B2: 2.82131  Sterimol/B3: 3.45689
  Sterimol/B4: 6.08098  Sterimol/L: 9.37675 
 
 Surface and Volume Properties
  Accessible surface: 336.021  Positive charged surface: 218.407  Negative charged surface: 117.615  Volume: 152.375
  Hydrophobic surface: 263.895  Hydrophilic surface: 72.126
 
 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.