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PUBCHEM-ZINC06072525

 MMsINC code: MMs03525371
Type: Ionized
Formula: C4H7N2O4-
SMILES:   OC(C(N)C(=O)[O-])C(=O)N
InChI:   InChI=1/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/p-1/t1-,2+/m0/s1

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Potential Energy
Epot(MMFF94)=32.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.11 g/mol  logS: 0.38579  SlogP: -4.0902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182022  Sterimol/B1: 2.51078  Sterimol/B2: 3.43032  Sterimol/B3: 3.53675
  Sterimol/B4: 3.91184  Sterimol/L: 9.56054 
 
 Surface and Volume Properties
  Accessible surface: 291.971  Positive charged surface: 161.517  Negative charged surface: 130.454  Volume: 117.375
  Hydrophobic surface: 31.9285  Hydrophilic surface: 260.0425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03525370
PUBCHEM-ZINC06072525