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CHEMBLOCK-ZINC00278412

 MMsINC code: MMs00503960
Type: Ionized
Formula: C13H20NO+
SMILES:   O(C)c1ccc(cc1)C[NH+]1CCCCC1
InChI:   InChI=1/C13H19NO/c1-15-13-7-5-12(6-8-13)11-14-9-3-2-4-10-14/h5-8H,2-4,9-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.309 g/mol  logS: -2.03647  SlogP: 1.5304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972548  Sterimol/B1: 3.23191  Sterimol/B2: 3.48537  Sterimol/B3: 3.9139
  Sterimol/B4: 4.39217  Sterimol/L: 14.5307 
 
 Surface and Volume Properties
  Accessible surface: 451.806  Positive charged surface: 364.425  Negative charged surface: 87.3817  Volume: 229.875
  Hydrophobic surface: 423.319  Hydrophilic surface: 28.487
 
 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:


MMs00503959
CHEMBLOCK-ZINC00278412