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PUBCHEM-ZINC03651769

 MMsINC code: MMs03034248
Type: Neutral
Formula: C7H14N2O4
SMILES:   OC(=O)C(NCC(=O)NCC)CO
InChI:   InChI=1/C7H14N2O4/c1-2-8-6(11)3-9-5(4-10)7(12)13/h5,9-10H,2-4H2,1H3,(H,8,11)(H,12,13)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=47.4464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.199 g/mol  logS: 0.34944  SlogP: -1.8424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556034  Sterimol/B1: 2.85573  Sterimol/B2: 3.22604  Sterimol/B3: 3.60994
  Sterimol/B4: 3.73223  Sterimol/L: 13.1817 
 
 Surface and Volume Properties
  Accessible surface: 411.386  Positive charged surface: 302.822  Negative charged surface: 108.565  Volume: 176.5
  Hydrophobic surface: 191.351  Hydrophilic surface: 220.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03034249
PUBCHEM-ZINC03651769