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NCID-ZINC01735462

 MMsINC code: MMs02357487
Type: Neutral
Formula: C11H12O2
SMILES:   o1cccc1\C=C\1/CCCCC/1=O
InChI:   InChI=1/C11H12O2/c12-11-6-2-1-4-9(11)8-10-5-3-7-13-10/h3,5,7-8H,1-2,4,6H2/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.215 g/mol  logS: -2.58644  SlogP: 2.8061  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0429736  Sterimol/B1: 2.92098  Sterimol/B2: 2.98431  Sterimol/B3: 3.79615
  Sterimol/B4: 4.49945  Sterimol/L: 12.0509 
 
 Surface and Volume Properties
  Accessible surface: 376.949  Positive charged surface: 226.668  Negative charged surface: 150.281  Volume: 176.125
  Hydrophobic surface: 338.303  Hydrophilic surface: 38.646
 
 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.