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PEAKDALE-ZINC01498922

 MMsINC code: MMs02611149
Type: Ionized
Formula: C15H24NO4-
SMILES:   O1C(CN(CC1C)C(=O)CC1(CCCC1)CC(=O)[O-])C
InChI:   InChI=1/C15H25NO4/c1-11-9-16(10-12(2)20-11)13(17)7-15(8-14(18)19)5-3-4-6-15/h11-12H,3-10H2,1-2H3,(H,18,19)/p-1/t11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.36 g/mol  logS: -2.78376  SlogP: 0.7127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184957  Sterimol/B1: 2.50204  Sterimol/B2: 4.39222  Sterimol/B3: 4.57606
  Sterimol/B4: 6.53326  Sterimol/L: 12.6369 
 
 Surface and Volume Properties
  Accessible surface: 506.705  Positive charged surface: 360.456  Negative charged surface: 146.249  Volume: 282.875
  Hydrophobic surface: 368.58  Hydrophilic surface: 138.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02611148
PEAKDALE-ZINC01498922