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PUBCHEM-ZINC00000460

 MMsINC code: MMs02625161
Type: Ionized
Formula: C15H24NO+
SMILES:   Oc1cc(ccc1)C1(CCCC[NH+](C1)C)CC
InChI:   InChI=1/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.363 g/mol  logS: -2.27716  SlogP: 1.7386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243569  Sterimol/B1: 2.42928  Sterimol/B2: 4.25649  Sterimol/B3: 4.47626
  Sterimol/B4: 6.16377  Sterimol/L: 12.4502 
 
 Surface and Volume Properties
  Accessible surface: 462.955  Positive charged surface: 352.624  Negative charged surface: 110.332  Volume: 261.375
  Hydrophobic surface: 364.513  Hydrophilic surface: 98.442
 
 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:


MMs02625160
PUBCHEM-ZINC00000460