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NCID-ZINC04533407

 MMsINC code: MMs02390126
Type: Neutral
Formula: C9H12O2
SMILES:   OC=1C=C(CCC=1C(=O)C)C
InChI:   InChI=1/C9H12O2/c1-6-3-4-8(7(2)10)9(11)5-6/h5,11H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.193 g/mol  logS: -1.18109  SlogP: 2.1276  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0613438  Sterimol/B1: 2.81935  Sterimol/B2: 3.03126  Sterimol/B3: 3.27297
  Sterimol/B4: 5.02522  Sterimol/L: 10.844 
 
 Surface and Volume Properties
  Accessible surface: 347.126  Positive charged surface: 229.006  Negative charged surface: 118.12  Volume: 155.25
  Hydrophobic surface: 267.405  Hydrophilic surface: 79.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.