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NCID-ZINC04877028

 MMsINC code: MMs02411272
Type: Neutral
Formula: C11H14O3
SMILES:   o1cccc1C(=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/h3-5,7-8,12H,6H2,1-2H3/b9-7-

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Potential Energy
Epot(MMFF94)=28.4929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.23 g/mol  logS: -2.86083  SlogP: 2.9503  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0538902  Sterimol/B1: 2.4036  Sterimol/B2: 2.92467  Sterimol/B3: 4.07697
  Sterimol/B4: 4.8685  Sterimol/L: 13.7155 
 
 Surface and Volume Properties
  Accessible surface: 420.789  Positive charged surface: 242.775  Negative charged surface: 178.014  Volume: 195.875
  Hydrophobic surface: 316.316  Hydrophilic surface: 104.473
 
 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


MMs02411275
NCID-ZINC04877028


MMs02411276
NCID-ZINC04877028


MMs02411273
NCID-ZINC04877028


MMs02411274
NCID-ZINC04877028