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NCID-ZINC04877028

 MMsINC code: MMs02411275
Type: Tautomer
Formula: C11H14O3
SMILES:   o1cccc1/C(/O)=C\C(=O)CC(C)C
InChI:   InChI=1/C11H14O3/c1-8(2)6-9(12)7-10(13)11-4-3-5-14-11/h3-5,7-8,13H,6H2,1-2H3/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.23 g/mol  logS: -2.86083  SlogP: 2.7937  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0967209  Sterimol/B1: 2.26301  Sterimol/B2: 3.00277  Sterimol/B3: 4.31143
  Sterimol/B4: 5.52166  Sterimol/L: 11.7449 
 
 Surface and Volume Properties
  Accessible surface: 418.727  Positive charged surface: 261.063  Negative charged surface: 157.663  Volume: 195.625
  Hydrophobic surface: 319.661  Hydrophilic surface: 99.066
 
 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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Parent related molecule:


MMs02411272
NCID-ZINC04877028