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PUBCHEM-ZINC03870507

 MMsINC code: MMs03079657
Type: Neutral
Formula: C8H13NO4
SMILES:   OC(=O)C1(N)CC(CCC1)C(O)=O
InChI:   InChI=1/C8H13NO4/c9-8(7(12)13)3-1-2-5(4-8)6(10)11/h5H,1-4,9H2,(H,10,11)(H,12,13)/t5-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=36.0729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.195 g/mol  logS: 0.01402  SlogP: 0.0433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299641  Sterimol/B1: 2.56444  Sterimol/B2: 3.29152  Sterimol/B3: 3.65665
  Sterimol/B4: 5.38312  Sterimol/L: 10.2242 
 
 Surface and Volume Properties
  Accessible surface: 350.791  Positive charged surface: 238.746  Negative charged surface: 112.045  Volume: 166.25
  Hydrophobic surface: 140.742  Hydrophilic surface: 210.049
 
 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


MMs03079658
PUBCHEM-ZINC03870507