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PUBCHEM-ZINC06416590

 MMsINC code: MMs03717684
Type: Ionized
Formula: C13H23N2O3-
SMILES:   O=C([O-])C(NC(=O)N1CCCCC1C)CC(C)C
InChI:   InChI=1/C13H24N2O3/c1-9(2)8-11(12(16)17)14-13(18)15-7-5-4-6-10(15)3/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)/p-1/t10-,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.7706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.338 g/mol  logS: -2.39541  SlogP: 0.735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270151  Sterimol/B1: 2.22316  Sterimol/B2: 3.48181  Sterimol/B3: 6.17094
  Sterimol/B4: 6.58869  Sterimol/L: 11.8052 
 
 Surface and Volume Properties
  Accessible surface: 490.039  Positive charged surface: 343.893  Negative charged surface: 146.146  Volume: 261.375
  Hydrophobic surface: 339.167  Hydrophilic surface: 150.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03717683
PUBCHEM-ZINC06416590