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ASINEX-ZINC04891537

 MMsINC code: MMs00395958
Type: Neutral
Formula: C15H16N2O5
SMILES:   o1cccc1C(=O)N\C(=C\c1occc1)\C(=O)NCCCO
InChI:   InChI=1/C15H16N2O5/c18-7-3-6-16-14(19)12(10-11-4-1-8-21-11)17-15(20)13-5-2-9-22-13/h1-2,4-5,8-10,18H,3,6-7H2,(H,16,19)(H,17,20)/b12-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.302 g/mol  logS: -3.54522  SlogP: 1.1421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457926  Sterimol/B1: 2.63745  Sterimol/B2: 2.76139  Sterimol/B3: 3.94372
  Sterimol/B4: 10.027  Sterimol/L: 14.2591 
 
 Surface and Volume Properties
  Accessible surface: 556.285  Positive charged surface: 331.294  Negative charged surface: 224.991  Volume: 280.125
  Hydrophobic surface: 423.515  Hydrophilic surface: 132.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.