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PUBCHEM-ZINC04680980

 MMsINC code: MMs03155059
Type: Ionized
Formula: C9H16NO3-
SMILES:   O=C(NC(C)(C)C)CCCC(=O)[O-]
InChI:   InChI=1/C9H17NO3/c1-9(2,3)10-7(11)5-4-6-8(12)13/h4-6H2,1-3H3,(H,10,11)(H,12,13)/p-1

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Potential Energy
Epot(MMFF94)=12.3521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.231 g/mol  logS: -0.96664  SlogP: -0.1787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890548  Sterimol/B1: 2.39117  Sterimol/B2: 2.55933  Sterimol/B3: 4.17066
  Sterimol/B4: 4.91574  Sterimol/L: 13.9302 
 
 Surface and Volume Properties
  Accessible surface: 411.275  Positive charged surface: 270.852  Negative charged surface: 140.423  Volume: 189.125
  Hydrophobic surface: 237.811  Hydrophilic surface: 173.464
 
 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:


MMs03155058
PUBCHEM-ZINC04680980