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PUBCHEM-ZINC06761070

 MMsINC code: MMs03854362
Type: Neutral
Formula: C7H10N2O5
SMILES:   O1N=C(CC1CC(N)C(O)=O)C(O)=O
InChI:   InChI=1/C7H10N2O5/c8-4(6(10)11)1-3-2-5(7(12)13)9-14-3/h3-4H,1-2,8H2,(H,10,11)(H,12,13)/t3-,4-/m1/s1

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Potential Energy
Epot(MMFF94)=48.5078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.166 g/mol  logS: -0.06501  SlogP: -0.9821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863809  Sterimol/B1: 2.23207  Sterimol/B2: 3.53766  Sterimol/B3: 3.66434
  Sterimol/B4: 4.01841  Sterimol/L: 13.1674 
 
 Surface and Volume Properties
  Accessible surface: 383.291  Positive charged surface: 224.991  Negative charged surface: 158.3  Volume: 167.625
  Hydrophobic surface: 88.8325  Hydrophilic surface: 294.4585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03854363
PUBCHEM-ZINC06761070