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PUBCHEM-ZINC03632722

 MMsINC code: MMs03028276
Type: Ionized
Formula: C15H24NO+
SMILES:   OC(C([NH+]1CCCCC1)(C)C)c1ccccc1
InChI:   InChI=1/C15H23NO/c1-15(2,16-11-7-4-8-12-16)14(17)13-9-5-3-6-10-13/h3,5-6,9-10,14,17H,4,7-8,11-12H2,1-2H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.363 g/mol  logS: -2.43797  SlogP: 1.6629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300769  Sterimol/B1: 2.44081  Sterimol/B2: 2.62209  Sterimol/B3: 4.52786
  Sterimol/B4: 7.30636  Sterimol/L: 11.3315 
 
 Surface and Volume Properties
  Accessible surface: 458.863  Positive charged surface: 333.054  Negative charged surface: 125.81  Volume: 264.125
  Hydrophobic surface: 388.936  Hydrophilic surface: 69.927
 
 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:


MMs03028275
PUBCHEM-ZINC03632722