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NCID-ZINC01716558

 MMsINC code: MMs02342158
Type: Ionized
Formula: C14H26NO2+
SMILES:   O=C(CC1[NH+](C)C(CCC1)CC(=O)CC)CC
InChI:   InChI=1/C14H25NO2/c1-4-13(16)9-11-7-6-8-12(15(11)3)10-14(17)5-2/h11-12H,4-10H2,1-3H3/p+1/t11-,12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.367 g/mol  logS: -1.06299  SlogP: 1.1606  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0469678  Sterimol/B1: 2.85892  Sterimol/B2: 3.2224  Sterimol/B3: 4.31297
  Sterimol/B4: 4.52907  Sterimol/L: 17.4065 
 
 Surface and Volume Properties
  Accessible surface: 513.85  Positive charged surface: 400.539  Negative charged surface: 113.311  Volume: 269.25
  Hydrophobic surface: 394.716  Hydrophilic surface: 119.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs02342157
NCID-ZINC01716558