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PUBCHEM-ZINC05134781

 MMsINC code: MMs03209753
Type: Ionized
Formula: C6H7NO4-2
SMILES:   O=C([O-])C1(N)CCC1C(=O)[O-]
InChI:   InChI=1/C6H9NO4/c7-6(5(10)11)2-1-3(6)4(8)9/h3H,1-2,7H2,(H,8,9)(H,10,11)/p-2/t3-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=47.8229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.125 g/mol  logS: -0.10334  SlogP: -3.4063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.486123  Sterimol/B1: 2.46931  Sterimol/B2: 2.97901  Sterimol/B3: 4.07021
  Sterimol/B4: 5.07489  Sterimol/L: 8.96955 
 
 Surface and Volume Properties
  Accessible surface: 303.231  Positive charged surface: 58.3846  Negative charged surface: 138.747  Volume: 129.5
  Hydrophobic surface: 106.473  Hydrophilic surface: 196.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs03209752
PUBCHEM-ZINC05134781