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NCID-ZINC01671836

 MMsINC code: MMs02307930
Type: Neutral
Formula: C6H7NO4
SMILES:   O=C1NC(=O)CC(C1)C(O)=O
InChI:   InChI=1/C6H7NO4/c8-4-1-3(6(10)11)2-5(9)7-4/h3H,1-2H2,(H,10,11)(H,7,8,9)

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Potential Energy
Epot(MMFF94)=-13.5925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.125 g/mol  logS: 0.18458  SlogP: -0.8762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102817  Sterimol/B1: 2.41412  Sterimol/B2: 2.68541  Sterimol/B3: 3.103
  Sterimol/B4: 5.44804  Sterimol/L: 9.61363 
 
 Surface and Volume Properties
  Accessible surface: 308.1  Positive charged surface: 177.223  Negative charged surface: 130.877  Volume: 126
  Hydrophobic surface: 89.2685  Hydrophilic surface: 218.8315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02307931
NCID-ZINC01671836