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PUBCHEM-ZINC02045060

 MMsINC code: MMs02864539
Type: Neutral
Formula: C7H13NO4
SMILES:   OC(=O)C(CC([N+](=O)[O-])(C)C)C
InChI:   InChI=1/C7H13NO4/c1-5(6(9)10)4-7(2,3)8(11)12/h5H,4H2,1-3H3,(H,9,10)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=44.5646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.184 g/mol  logS: -1.28697  SlogP: 1.1525  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.309201  Sterimol/B1: 2.51659  Sterimol/B2: 3.13807  Sterimol/B3: 3.45944
  Sterimol/B4: 5.40462  Sterimol/L: 10.1343 
 
 Surface and Volume Properties
  Accessible surface: 344.603  Positive charged surface: 183.376  Negative charged surface: 161.227  Volume: 158.875
  Hydrophobic surface: 150.699  Hydrophilic surface: 193.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02864540
PUBCHEM-ZINC02045060