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ENAMINE-ZINC05825588

 MMsINC code: MMs01641328
Type: Neutral
Formula: C15H19N3O6
SMILES:   o1cccc1C(=O)NCC(OCC(=O)NC(=O)NC1CCCC1)=O
InChI:   InChI=1/C15H19N3O6/c19-12(18-15(22)17-10-4-1-2-5-10)9-24-13(20)8-16-14(21)11-6-3-7-23-11/h3,6-7,10H,1-2,4-5,8-9H2,(H,16,21)(H2,17,18,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.332 g/mol  logS: -3.04777  SlogP: 0.321  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0137549  Sterimol/B1: 3.13819  Sterimol/B2: 3.5922  Sterimol/B3: 3.6065
  Sterimol/B4: 4.26915  Sterimol/L: 22.6217 
 
 Surface and Volume Properties
  Accessible surface: 625.387  Positive charged surface: 405.447  Negative charged surface: 219.94  Volume: 302.75
  Hydrophobic surface: 417.432  Hydrophilic surface: 207.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.