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CHEMBRIDGE-ZINC04011259

 MMsINC code: MMs00759018
Type: Ionized
Formula: C16H26NO+
SMILES:   O(C)c1ccc(cc1C)C[NH2+]C1CCCCC1C
InChI:   InChI=1/C16H25NO/c1-12-6-4-5-7-15(12)17-11-14-8-9-16(18-3)13(2)10-14/h8-10,12,15,17H,4-7,11H2,1-3H3/p+1/t12-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.39 g/mol  logS: -2.98475  SlogP: 2.91212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882112  Sterimol/B1: 2.30952  Sterimol/B2: 3.07044  Sterimol/B3: 4.76607
  Sterimol/B4: 6.10032  Sterimol/L: 16.3638 
 
 Surface and Volume Properties
  Accessible surface: 531.756  Positive charged surface: 420.446  Negative charged surface: 111.31  Volume: 279.5
  Hydrophobic surface: 496.837  Hydrophilic surface: 34.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00759017
CHEMBRIDGE-ZINC04011259