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PUBCHEM-ZINC03870319

 MMsINC code: MMs03079465
Type: Neutral
Formula: C7H11NO4
SMILES:   OC(=O)C1CCCNC1C(O)=O
InChI:   InChI=1/C7H11NO4/c9-6(10)4-2-1-3-8-5(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)=31.8962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.168 g/mol  logS: 0.34198  SlogP: -0.4762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263524  Sterimol/B1: 2.4563  Sterimol/B2: 2.88507  Sterimol/B3: 3.42427
  Sterimol/B4: 5.74705  Sterimol/L: 9.71626 
 
 Surface and Volume Properties
  Accessible surface: 327.432  Positive charged surface: 239.427  Negative charged surface: 88.0054  Volume: 148
  Hydrophobic surface: 146.562  Hydrophilic surface: 180.87
 
 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


MMs03079466
PUBCHEM-ZINC03870319