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MAYBRIDGE-ZINC00118256

 MMsINC code: MMs02134717
Type: Ionized
Formula: C18H25N2O3-
SMILES:   O=C(N1CCC(n2cccc2)CC1)CC1(CCCC1)CC(=O)[O-]
InChI:   InChI=1/C18H26N2O3/c21-16(13-18(14-17(22)23)7-1-2-8-18)20-11-5-15(6-12-20)19-9-3-4-10-19/h3-4,9-10,15H,1-2,5-8,11-14H2,(H,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.409 g/mol  logS: -2.52181  SlogP: 1.8376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893743  Sterimol/B1: 2.53718  Sterimol/B2: 3.50657  Sterimol/B3: 3.78144
  Sterimol/B4: 7.29857  Sterimol/L: 16.2824 
 
 Surface and Volume Properties
  Accessible surface: 575.65  Positive charged surface: 380.663  Negative charged surface: 194.987  Volume: 322.5
  Hydrophobic surface: 443.922  Hydrophilic surface: 131.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02134716
MAYBRIDGE-ZINC00118256