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IBS-ZINC04728786

 MMsINC code: MMs01889637
Type: Ionized
Formula: C14H22NO+
SMILES:   OC1(CC([NH+](C)C(C1)C)C)c1ccccc1
InChI:   InChI=1/C14H21NO/c1-11-9-14(16,10-12(2)15(11)3)13-7-5-4-6-8-13/h4-8,11-12,16H,9-10H2,1-3H3/p+1/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.336 g/mol  logS: -2.2362  SlogP: 1.2712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1035  Sterimol/B1: 2.39149  Sterimol/B2: 2.98252  Sterimol/B3: 3.73128
  Sterimol/B4: 6.71773  Sterimol/L: 13.1515 
 
 Surface and Volume Properties
  Accessible surface: 444.583  Positive charged surface: 324.396  Negative charged surface: 120.187  Volume: 244.625
  Hydrophobic surface: 359.645  Hydrophilic surface: 84.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01889636
IBS-ZINC04728786