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ANALYTICONDISCOVERY-ZINC04236106

 MMsINC code: MMs00031879
Type: Neutral
Formula: C11H18N2O5
SMILES:   O1C2C(OCC2O)C(NC(=O)N2CCOCC2)C1
InChI:   InChI=1/C11H18N2O5/c14-8-6-18-9-7(5-17-10(8)9)12-11(15)13-1-3-16-4-2-13/h7-10,14H,1-6H2,(H,12,15)/t7-,8+,9+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.274 g/mol  logS: -0.17024  SlogP: -1.4447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791251  Sterimol/B1: 2.78692  Sterimol/B2: 3.1046  Sterimol/B3: 4.35365
  Sterimol/B4: 4.86383  Sterimol/L: 14.9398 
 
 Surface and Volume Properties
  Accessible surface: 465.6  Positive charged surface: 394.243  Negative charged surface: 71.3562  Volume: 231.5
  Hydrophobic surface: 341.453  Hydrophilic surface: 124.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.