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NCID-ZINC01684876

 MMsINC code: MMs02318170
Type: Neutral
Formula: C11H14O3
SMILES:   o1cc(cc1)\C=C\C(OCCCC)=O
InChI:   InChI=1/C11H14O3/c1-2-3-7-14-11(12)5-4-10-6-8-13-9-10/h4-6,8-9H,2-3,7H2,1H3/b5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.23 g/mol  logS: -2.91528  SlogP: 2.6361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127599  Sterimol/B1: 2.37579  Sterimol/B2: 2.37707  Sterimol/B3: 3.00506
  Sterimol/B4: 4.16075  Sterimol/L: 16.9288 
 
 Surface and Volume Properties
  Accessible surface: 446.846  Positive charged surface: 252.318  Negative charged surface: 194.529  Volume: 200.875
  Hydrophobic surface: 368.287  Hydrophilic surface: 78.559
 
 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.