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NCID-ZINC01587902

 MMsINC code: MMs02243589
Type: Ionized
Formula: C9H18NO4+
SMILES:   OC(=O)C[NH+](C(CC)(C)C)CC(O)=O
InChI:   InChI=1/C9H17NO4/c1-4-9(2,3)10(5-7(11)12)6-8(13)14/h4-6H2,1-3H3,(H,11,12)(H,13,14)/p+1

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Potential Energy
Epot(MMFF94)=38.4178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.246 g/mol  logS: -0.63912  SlogP: -0.7709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.473838  Sterimol/B1: 2.03294  Sterimol/B2: 3.52509  Sterimol/B3: 5.79543
  Sterimol/B4: 6.0156  Sterimol/L: 9.43886 
 
 Surface and Volume Properties
  Accessible surface: 396.461  Positive charged surface: 260.431  Negative charged surface: 136.03  Volume: 203.875
  Hydrophobic surface: 178.884  Hydrophilic surface: 217.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs02243588
NCID-ZINC01587902