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CHEMBRIDGE-ZINC00475491

 MMsINC code: MMs00628958
Type: Ionized
Formula: C13H22NO3-
SMILES:   O=C(NC1CCCCCCC1)CCCC(=O)[O-]
InChI:   InChI=1/C13H23NO3/c15-12(9-6-10-13(16)17)14-11-7-4-2-1-3-5-8-11/h11H,1-10H2,(H,14,15)(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.323 g/mol  logS: -2.48659  SlogP: 1.1357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081889  Sterimol/B1: 2.2254  Sterimol/B2: 3.53067  Sterimol/B3: 4.69207
  Sterimol/B4: 4.69377  Sterimol/L: 15.693 
 
 Surface and Volume Properties
  Accessible surface: 490.272  Positive charged surface: 350.233  Negative charged surface: 140.039  Volume: 249.25
  Hydrophobic surface: 347.957  Hydrophilic surface: 142.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:


MMs00628957
CHEMBRIDGE-ZINC00475491