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NCID-ZINC01633994

 MMsINC code: MMs02278047
Type: Ionized
Formula: C13H28NO2+
SMILES:   O(C(=O)CCC[NH+](CCCC)CCCC)C
InChI:   InChI=1/C13H27NO2/c1-4-6-10-14(11-7-5-2)12-8-9-13(15)16-3/h4-12H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.01118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.372 g/mol  logS: -2.0443  SlogP: 1.4247  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0886638  Sterimol/B1: 2.15047  Sterimol/B2: 2.50816  Sterimol/B3: 4.32376
  Sterimol/B4: 11.0109  Sterimol/L: 14.4491 
 
 Surface and Volume Properties
  Accessible surface: 555.098  Positive charged surface: 456.565  Negative charged surface: 98.5329  Volume: 271
  Hydrophobic surface: 456.071  Hydrophilic surface: 99.027
 
 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:


MMs02278046
NCID-ZINC01633994