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ASINEX-ZINC00376573

 MMsINC code: MMs00126262
Type: Neutral
Formula: C14H15NO5
SMILES:   o1nc(cc1C(OCC)=O)-c1ccc(OC)cc1OC
InChI:   InChI=1/C14H15NO5/c1-4-19-14(16)13-8-11(15-20-13)10-6-5-9(17-2)7-12(10)18-3/h5-8H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.276 g/mol  logS: -3.38903  SlogP: 2.5355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00928249  Sterimol/B1: 2.37691  Sterimol/B2: 2.38113  Sterimol/B3: 4.2722
  Sterimol/B4: 5.51509  Sterimol/L: 18.1198 
 
 Surface and Volume Properties
  Accessible surface: 526.619  Positive charged surface: 370.889  Negative charged surface: 155.73  Volume: 256.125
  Hydrophobic surface: 420.02  Hydrophilic surface: 106.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.