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CHEMBRIDGE-ZINC02472278

 MMsINC code: MMs00709913
Type: Ionized
Formula: C15H22NO+
SMILES:   OC(C#CC[NH+](Cc1ccccc1)C(C)C)C
InChI:   InChI=1/C15H21NO/c1-13(2)16(11-7-8-14(3)17)12-15-9-5-4-6-10-15/h4-6,9-10,13-14,17H,11-12H2,1-3H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.347 g/mol  logS: -2.93927  SlogP: 1.13051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138796  Sterimol/B1: 2.19044  Sterimol/B2: 2.82976  Sterimol/B3: 5.16747
  Sterimol/B4: 8.20456  Sterimol/L: 13.5968 
 
 Surface and Volume Properties
  Accessible surface: 505.963  Positive charged surface: 331.625  Negative charged surface: 174.338  Volume: 267.75
  Hydrophobic surface: 377.721  Hydrophilic surface: 128.242
 
 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:


MMs00709912
CHEMBRIDGE-ZINC02472278