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FDA-ZINC03830682

 MMsINC code: MMs01726606
Type: Ionized
Formula: C16H24NO+
SMILES:   Oc1cc2c(CC3CCCCCC2(C)C3[NH3+])cc1
InChI:   InChI=1/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/p+1/t12-,15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.374 g/mol  logS: -3.1595  SlogP: 2.39677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271702  Sterimol/B1: 2.33082  Sterimol/B2: 2.91964  Sterimol/B3: 5.18315
  Sterimol/B4: 6.48979  Sterimol/L: 12.5748 
 
 Surface and Volume Properties
  Accessible surface: 449.321  Positive charged surface: 337.961  Negative charged surface: 111.36  Volume: 263.5
  Hydrophobic surface: 342.136  Hydrophilic surface: 107.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs01726605
FDA-ZINC03830682