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FDA-ZINC01593302

 MMsINC code: MMs01725641
Type: Ionized
Formula: C16H24NO2+
SMILES:   O(C(=O)C1(CCC[NH+](CC1)C)c1ccccc1)CC
InChI:   InChI=1/C16H23NO2/c1-3-19-15(18)16(14-8-5-4-6-9-14)10-7-12-17(2)13-11-16/h4-6,8-9H,3,7,10-13H2,1-2H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.373 g/mol  logS: -2.53206  SlogP: 1.1861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213181  Sterimol/B1: 2.50868  Sterimol/B2: 3.58225  Sterimol/B3: 3.97402
  Sterimol/B4: 8.05537  Sterimol/L: 13.5135 
 
 Surface and Volume Properties
  Accessible surface: 505.678  Positive charged surface: 385.437  Negative charged surface: 120.241  Volume: 281.875
  Hydrophobic surface: 424.964  Hydrophilic surface: 80.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01725640
FDA-ZINC01593302