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PUBCHEM-ZINC06706634

 MMsINC code: MMs03843581
Type: Neutral
Formula: C8H15NO4
SMILES:   OC(C(CC(C)C)C=O)C(=O)NO
InChI:   InChI=1/C8H15NO4/c1-5(2)3-6(4-10)7(11)8(12)9-13/h4-7,11,13H,3H2,1-2H3,(H,9,12)/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=54.0761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: -1.13185  SlogP: -0.2861  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138076  Sterimol/B1: 2.02239  Sterimol/B2: 3.32216  Sterimol/B3: 4.09696
  Sterimol/B4: 5.70945  Sterimol/L: 11.9889 
 
 Surface and Volume Properties
  Accessible surface: 388.464  Positive charged surface: 240.902  Negative charged surface: 147.563  Volume: 179.125
  Hydrophobic surface: 157.318  Hydrophilic surface: 231.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.