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IBS-ZINC00506330

 MMsINC code: MMs01742391
Type: Neutral
Formula: C13H14O3
SMILES:   o1c(ccc1C)C(=O)CCc1oc(cc1)C
InChI:   InChI=1/C13H14O3/c1-9-3-5-11(15-9)6-7-12(14)13-8-4-10(2)16-13/h3-5,8H,6-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.252 g/mol  logS: -3.531  SlogP: 3.30491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562331  Sterimol/B1: 2.36257  Sterimol/B2: 3.10258  Sterimol/B3: 4.69714
  Sterimol/B4: 5.64221  Sterimol/L: 14.8664 
 
 Surface and Volume Properties
  Accessible surface: 477.745  Positive charged surface: 283.546  Negative charged surface: 194.199  Volume: 219
  Hydrophobic surface: 429.342  Hydrophilic surface: 48.403
 
 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.