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PUBCHEM-ZINC05883612

 MMsINC code: MMs03427549
Type: Neutral
Formula: C8H15NO3
SMILES:   OC1C(N)C(O)CCC1C(=O)C
InChI:   InChI=1/C8H15NO3/c1-4(10)5-2-3-6(11)7(9)8(5)12/h5-8,11-12H,2-3,9H2,1H3/t5-,6-,7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=48.7665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: 0.47561  SlogP: -0.9655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198431  Sterimol/B1: 2.96382  Sterimol/B2: 3.45406  Sterimol/B3: 3.49409
  Sterimol/B4: 4.50305  Sterimol/L: 10.5921 
 
 Surface and Volume Properties
  Accessible surface: 352.198  Positive charged surface: 267.149  Negative charged surface: 85.0485  Volume: 168.25
  Hydrophobic surface: 205.866  Hydrophilic surface: 146.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03427550
PUBCHEM-ZINC05883612