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PUBCHEM-ZINC01545856

 MMsINC code: MMs02814153
Type: Ionized
Formula: C9H16NO3-
SMILES:   O=C(NCCCC(=O)[O-])C(C)(C)C
InChI:   InChI=1/C9H17NO3/c1-9(2,3)8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12)/p-1

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Potential Energy
Epot(MMFF94)=9.40931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.231 g/mol  logS: -0.71576  SlogP: -0.3212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926045  Sterimol/B1: 2.89628  Sterimol/B2: 3.65039  Sterimol/B3: 3.65149
  Sterimol/B4: 4.51108  Sterimol/L: 14.0268 
 
 Surface and Volume Properties
  Accessible surface: 417.596  Positive charged surface: 270.329  Negative charged surface: 147.267  Volume: 189.75
  Hydrophobic surface: 240.728  Hydrophilic surface: 176.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02814152
PUBCHEM-ZINC01545856