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ASINEX-ZINC01381026

 MMsINC code: MMs00252900
Type: Neutral
Formula: C14H15NO5
SMILES:   o1cccc1CNC(=O)C(OC(=O)c1occc1)CC
InChI:   InChI=1/C14H15NO5/c1-2-11(20-14(17)12-6-4-8-19-12)13(16)15-9-10-5-3-7-18-10/h3-8,11H,2,9H2,1H3,(H,15,16)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.276 g/mol  logS: -3.7392  SlogP: 2.3908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533886  Sterimol/B1: 2.43432  Sterimol/B2: 3.09359  Sterimol/B3: 3.56211
  Sterimol/B4: 6.38627  Sterimol/L: 17.305 
 
 Surface and Volume Properties
  Accessible surface: 531.618  Positive charged surface: 285.461  Negative charged surface: 246.157  Volume: 256.125
  Hydrophobic surface: 408.811  Hydrophilic surface: 122.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.