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LOPAC-ZINC04475139

 MMsINC code: MMs02126298
Type: Ionized
Formula: C11H18NO4-
SMILES:   O=C([O-])C1[NH2+]CC(C(CC)C)C1CC(=O)[O-]
InChI:   InChI=1/C11H19NO4/c1-3-6(2)8-5-12-10(11(15)16)7(8)4-9(13)14/h6-8,10,12H,3-5H2,1-2H3,(H,13,14)(H,15,16)/p-1/t6-,7+,8-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=9.01575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.268 g/mol  logS: -1.90196  SlogP: -2.8996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301242  Sterimol/B1: 3.16364  Sterimol/B2: 4.05904  Sterimol/B3: 4.81199
  Sterimol/B4: 5.45712  Sterimol/L: 10.9544 
 
 Surface and Volume Properties
  Accessible surface: 417.182  Positive charged surface: 256.815  Negative charged surface: 160.368  Volume: 219.25
  Hydrophobic surface: 203.055  Hydrophilic surface: 214.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs02126297
LOPAC-ZINC04475139