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AURORAFEINCHEMIE-ZINC00538517

 MMsINC code: MMs00447436
Type: Neutral
Formula: C11H20N2O4
SMILES:   O1C(CN(CC1C)C(=O)NC(C(OC)=O)C)C
InChI:   InChI=1/C11H20N2O4/c1-7-5-13(6-8(2)17-7)11(15)12-9(3)10(14)16-4/h7-9H,5-6H2,1-4H3,(H,12,15)/t7-,8-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.291 g/mol  logS: -1.17962  SlogP: 0.3667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125326  Sterimol/B1: 2.15413  Sterimol/B2: 2.95799  Sterimol/B3: 4.52769
  Sterimol/B4: 6.66092  Sterimol/L: 13.8398 
 
 Surface and Volume Properties
  Accessible surface: 484.111  Positive charged surface: 370.07  Negative charged surface: 114.041  Volume: 237.625
  Hydrophobic surface: 348.619  Hydrophilic surface: 135.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.