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ASINEX-ZINC00070284

 MMsINC code: MMs00068911
Type: Neutral
Formula: C16H18N2O4
SMILES:   o1cccc1C(=O)NC1CCCCC1NC(=O)c1occc1
InChI:   InChI=1/C16H18N2O4/c19-15(13-7-3-9-21-13)17-11-5-1-2-6-12(11)18-16(20)14-8-4-10-22-14/h3-4,7-12H,1-2,5-6H2,(H,17,19)(H,18,20)/t11-,12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.33 g/mol  logS: -3.93054  SlogP: 2.3436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119714  Sterimol/B1: 2.29066  Sterimol/B2: 3.57559  Sterimol/B3: 4.19126
  Sterimol/B4: 8.9566  Sterimol/L: 14.3716 
 
 Surface and Volume Properties
  Accessible surface: 548.239  Positive charged surface: 307.95  Negative charged surface: 240.289  Volume: 283
  Hydrophobic surface: 467.105  Hydrophilic surface: 81.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.