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PUBCHEM-ZINC04202942

 MMsINC code: MMs03099210
Type: Ionized
Formula: C13H20NO+
SMILES:   OC1CCC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C13H19NO/c15-13-7-4-9-14(10-8-13)11-12-5-2-1-3-6-12/h1-3,5-6,13,15H,4,7-11H2/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.309 g/mol  logS: -1.78355  SlogP: 0.8827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186837  Sterimol/B1: 2.60895  Sterimol/B2: 3.46117  Sterimol/B3: 4.21058
  Sterimol/B4: 4.67248  Sterimol/L: 13.0047 
 
 Surface and Volume Properties
  Accessible surface: 437.369  Positive charged surface: 317.037  Negative charged surface: 120.332  Volume: 225.75
  Hydrophobic surface: 375.04  Hydrophilic surface: 62.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03099209
PUBCHEM-ZINC04202942