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NCID-ZINC04974341

 MMsINC code: MMs02422336
Type: Neutral
Formula: C11H14O2
SMILES:   o1cccc1\C=C/C(=O)CC(C)C
InChI:   InChI=1/C11H14O2/c1-9(2)8-10(12)5-6-11-4-3-7-13-11/h3-7,9H,8H2,1-2H3/b6-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.231 g/mol  logS: -3.18675  SlogP: 2.908  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0647894  Sterimol/B1: 2.46082  Sterimol/B2: 3.4723  Sterimol/B3: 4.05473
  Sterimol/B4: 4.50491  Sterimol/L: 11.9831 
 
 Surface and Volume Properties
  Accessible surface: 400.386  Positive charged surface: 250.249  Negative charged surface: 150.137  Volume: 191.125
  Hydrophobic surface: 342.074  Hydrophilic surface: 58.312
 
 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.