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NCID-ZINC05124981

 MMsINC code: MMs02444099
Type: Neutral
Formula: C9H18N2O6
SMILES:   O1C(CNC(=O)NC)C(O)C(O)C(O)C1OC
InChI:   InChI=1/C9H18N2O6/c1-10-9(15)11-3-4-5(12)6(13)7(14)8(16-2)17-4/h4-8,12-14H,3H2,1-2H3,(H2,10,11,15)/t4-,5-,6-,7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.251 g/mol  logS: 0.68844  SlogP: -2.6306  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0814868  Sterimol/B1: 3.22044  Sterimol/B2: 3.40095  Sterimol/B3: 4.77282
  Sterimol/B4: 4.92585  Sterimol/L: 13.8076 
 
 Surface and Volume Properties
  Accessible surface: 460.945  Positive charged surface: 385.757  Negative charged surface: 75.1877  Volume: 220.625
  Hydrophobic surface: 259.448  Hydrophilic surface: 201.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.