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PUBCHEM-ZINC02033232

 MMsINC code: MMs02859794
Type: Neutral
Formula: C7H14N2O4
SMILES:   O(CC)C(=O)NCNC(C(O)=O)C
InChI:   InChI=1/C7H14N2O4/c1-3-13-7(12)9-4-8-5(2)6(10)11/h5,8H,3-4H2,1-2H3,(H,9,12)(H,10,11)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-11.5329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.199 g/mol  logS: 0.03737  SlogP: -0.2473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566269  Sterimol/B1: 2.46302  Sterimol/B2: 3.38216  Sterimol/B3: 3.60268
  Sterimol/B4: 4.35357  Sterimol/L: 13.5006 
 
 Surface and Volume Properties
  Accessible surface: 415.293  Positive charged surface: 291.043  Negative charged surface: 124.251  Volume: 177.75
  Hydrophobic surface: 186.88  Hydrophilic surface: 228.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02859795
PUBCHEM-ZINC02033232