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ASINEX-ZINC04499666

 MMsINC code: MMs00343750
Type: Neutral
Formula: C10H16N2O3
SMILES:   O=C1NC2C(NC1CC(O)=O)CCCC2
InChI:   InChI=1/C10H16N2O3/c13-9(14)5-8-10(15)12-7-4-2-1-3-6(7)11-8/h6-8,11H,1-5H2,(H,12,15)(H,13,14)/t6-,7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=41.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.249 g/mol  logS: -0.51257  SlogP: -0.1397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817529  Sterimol/B1: 2.60457  Sterimol/B2: 2.67213  Sterimol/B3: 3.28016
  Sterimol/B4: 5.95061  Sterimol/L: 12.6797 
 
 Surface and Volume Properties
  Accessible surface: 402.757  Positive charged surface: 289.762  Negative charged surface: 112.996  Volume: 196.5
  Hydrophobic surface: 236.392  Hydrophilic surface: 166.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00343751
ASINEX-ZINC04499666