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ENAMINE-ZINC03418874

 MMsINC code: MMs01430679
Type: Neutral
Formula: C12H14N2O5
SMILES:   O(C(=O)c1ccc(cc1)CO)CC(=O)NC(=O)NC
InChI:   InChI=1/C12H14N2O5/c1-13-12(18)14-10(16)7-19-11(17)9-4-2-8(6-15)3-5-9/h2-5,15H,6-7H2,1H3,(H2,13,14,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.253 g/mol  logS: -1.93873  SlogP: 0.0577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00940658  Sterimol/B1: 2.4061  Sterimol/B2: 2.69911  Sterimol/B3: 2.88096
  Sterimol/B4: 5.33501  Sterimol/L: 18.4621 
 
 Surface and Volume Properties
  Accessible surface: 513.491  Positive charged surface: 355.199  Negative charged surface: 158.292  Volume: 238
  Hydrophobic surface: 298.266  Hydrophilic surface: 215.225
 
 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.