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PUBCHEM-ZINC05376903

 MMsINC code: MMs03250552
Type: Neutral
Formula: C8H13NO4
SMILES:   OC(=O)C1NCCCC1CC(O)=O
InChI:   InChI=1/C8H13NO4/c10-6(11)4-5-2-1-3-9-7(5)8(12)13/h5,7,9H,1-4H2,(H,10,11)(H,12,13)/t5-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=23.0065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.195 g/mol  logS: 0.14021  SlogP: -0.0861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151926  Sterimol/B1: 2.40799  Sterimol/B2: 2.69981  Sterimol/B3: 3.13716
  Sterimol/B4: 6.63142  Sterimol/L: 10.7987 
 
 Surface and Volume Properties
  Accessible surface: 360.129  Positive charged surface: 251.203  Negative charged surface: 108.926  Volume: 168.625
  Hydrophobic surface: 164.168  Hydrophilic surface: 195.961
 
 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


MMs03250553
PUBCHEM-ZINC05376903