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PUBCHEM-ZINC03581194

 MMsINC code: MMs03016973
Type: Neutral
Formula: C6H14N2O3
SMILES:   O(CCC(N)C(O)=O)CCN
InChI:   InChI=1/C6H14N2O3/c7-2-4-11-3-1-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=28.1482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.189 g/mol  logS: 0.68649  SlogP: -1.2363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629409  Sterimol/B1: 2.72863  Sterimol/B2: 3.18847  Sterimol/B3: 3.37732
  Sterimol/B4: 3.90495  Sterimol/L: 12.0668 
 
 Surface and Volume Properties
  Accessible surface: 384.164  Positive charged surface: 305.339  Negative charged surface: 78.8242  Volume: 158.75
  Hydrophobic surface: 171.516  Hydrophilic surface: 212.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03016974
PUBCHEM-ZINC03581194