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PUBCHEM-ZINC05632926

 MMsINC code: MMs03330212
Type: Ionized
Formula: C16H27N2O5-
SMILES:   O=C(\C=C(/O)\NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)[O-])C
InChI:   InChI=1/C16H28N2O5/c1-9(2)6-12(17-14(20)8-11(5)19)15(21)18-13(16(22)23)7-10(3)4/h8-10,12-13,17,20H,6-7H2,1-5H3,(H,18,21)(H,22,23)/p-1/b14-8-/t12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=34.5291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.401 g/mol  logS: -3.47975  SlogP: 0.2599  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106104  Sterimol/B1: 2.29293  Sterimol/B2: 2.59949  Sterimol/B3: 4.60178
  Sterimol/B4: 9.8302  Sterimol/L: 14.4969 
 
 Surface and Volume Properties
  Accessible surface: 620.53  Positive charged surface: 396.591  Negative charged surface: 223.94  Volume: 329.25
  Hydrophobic surface: 384.575  Hydrophilic surface: 235.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03330206
PUBCHEM-ZINC05632926