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PUBCHEM-ZINC05851220

 MMsINC code: MMs03416844
Type: Neutral
Formula: C7H11NO4
SMILES:   OC(=O)C1CC(CNC1)C(O)=O
InChI:   InChI=1/C7H11NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=6.64133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.168 g/mol  logS: 0.78727  SlogP: -0.6187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269801  Sterimol/B1: 2.33081  Sterimol/B2: 3.01686  Sterimol/B3: 3.9666
  Sterimol/B4: 4.12569  Sterimol/L: 10.4682 
 
 Surface and Volume Properties
  Accessible surface: 331.362  Positive charged surface: 233.505  Negative charged surface: 97.8573  Volume: 150
  Hydrophobic surface: 137.5  Hydrophilic surface: 193.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03416845
PUBCHEM-ZINC05851220