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PUBCHEM-ZINC05849626

 MMsINC code: MMs03415983
Type: Neutral
Formula: C7H11NO4
SMILES:   OC(=O)C1NC(CC1)CC(O)=O
InChI:   InChI=1/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=24.7725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.168 g/mol  logS: 0.21654  SlogP: -0.3337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105154  Sterimol/B1: 2.16323  Sterimol/B2: 2.72968  Sterimol/B3: 3.28308
  Sterimol/B4: 5.41355  Sterimol/L: 11.5256 
 
 Surface and Volume Properties
  Accessible surface: 356.379  Positive charged surface: 238.624  Negative charged surface: 117.755  Volume: 154.25
  Hydrophobic surface: 152.537  Hydrophilic surface: 203.842
 
 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


MMs03415984
PUBCHEM-ZINC05849626