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NCID-ZINC01684761

 MMsINC code: MMs02318086
Type: Ionized
Formula: C14H30NO2+
SMILES:   O(C(=O)C[NH+](CCCCC)CCCCC)CC
InChI:   InChI=1/C14H29NO2/c1-4-7-9-11-15(12-10-8-5-2)13-14(16)17-6-3/h4-13H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.1739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.399 g/mol  logS: -3.31826  SlogP: 1.8148  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0791104  Sterimol/B1: 2.92319  Sterimol/B2: 3.5748  Sterimol/B3: 5.01319
  Sterimol/B4: 9.70074  Sterimol/L: 15.207 
 
 Surface and Volume Properties
  Accessible surface: 594.093  Positive charged surface: 477.443  Negative charged surface: 116.65  Volume: 287.625
  Hydrophobic surface: 482.013  Hydrophilic surface: 112.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs02318085
NCID-ZINC01684761