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ASINEX-ZINC02480876

 MMsINC code: MMs00272782
Type: Neutral
Formula: C17H19NO6
SMILES:   O=C1N(CC(OCCC)=O)C(=O)c2c1cc(cc2)C(OCCC)=O
InChI:   InChI=1/C17H19NO6/c1-3-7-23-14(19)10-18-15(20)12-6-5-11(9-13(12)16(18)21)17(22)24-8-4-2/h5-6,9H,3-4,7-8,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.34 g/mol  logS: -3.78259  SlogP: 1.8026  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0348659  Sterimol/B1: 2.47292  Sterimol/B2: 2.54933  Sterimol/B3: 5.01784
  Sterimol/B4: 5.95353  Sterimol/L: 21.9088 
 
 Surface and Volume Properties
  Accessible surface: 624.354  Positive charged surface: 407.875  Negative charged surface: 216.48  Volume: 310.25
  Hydrophobic surface: 419.271  Hydrophilic surface: 205.083
 
 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.