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FDA-ZINC00004760

 MMsINC code: MMs01724979
Type: Ionized
Formula: C19H30NO+
SMILES:   OC(CC[NH+]1CCCC1)(C1CCCCC1)c1ccccc1
InChI:   InChI=1/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.455 g/mol  logS: -3.95792  SlogP: 2.8348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110858  Sterimol/B1: 2.55723  Sterimol/B2: 3.57886  Sterimol/B3: 4.03376
  Sterimol/B4: 9.7226  Sterimol/L: 14.7664 
 
 Surface and Volume Properties
  Accessible surface: 568.665  Positive charged surface: 449.033  Negative charged surface: 119.632  Volume: 320.375
  Hydrophobic surface: 524.701  Hydrophilic surface: 43.964
 
 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:


MMs01724978
FDA-ZINC00004760