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PUBCHEM-ZINC06023207

 MMsINC code: MMs03498481
Type: Ionized
Formula: C9H16NO3-
SMILES:   O=C(NC(CCC(C)C)C(=O)[O-])C
InChI:   InChI=1/C9H17NO3/c1-6(2)4-5-8(9(12)13)10-7(3)11/h6,8H,4-5H2,1-3H3,(H,10,11)(H,12,13)/p-1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=22.9867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.231 g/mol  logS: -2.1014  SlogP: -0.3228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957695  Sterimol/B1: 2.27508  Sterimol/B2: 2.92426  Sterimol/B3: 3.36072
  Sterimol/B4: 7.2112  Sterimol/L: 11.5157 
 
 Surface and Volume Properties
  Accessible surface: 410.725  Positive charged surface: 256.834  Negative charged surface: 153.891  Volume: 189.25
  Hydrophobic surface: 248.657  Hydrophilic surface: 162.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03498480
PUBCHEM-ZINC06023207