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PUBCHEM-ZINC05511296

 MMsINC code: MMs03292152
Type: Ionized
Formula: C20H32NO2+
SMILES:   O(C(=O)c1ccccc1)CCC[NH+]1CCC(CC1)CCCCC
InChI:   InChI=1/C20H31NO2/c1-2-3-5-9-18-12-15-21(16-13-18)14-8-17-23-20(22)19-10-6-4-7-11-19/h4,6-7,10-11,18H,2-3,5,8-9,12-17H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.481 g/mol  logS: -5.17213  SlogP: 3.1087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229093  Sterimol/B1: 3.11133  Sterimol/B2: 3.23917  Sterimol/B3: 3.47419
  Sterimol/B4: 6.79879  Sterimol/L: 22.3538 
 
 Surface and Volume Properties
  Accessible surface: 670.552  Positive charged surface: 507.375  Negative charged surface: 163.177  Volume: 355.375
  Hydrophobic surface: 587.679  Hydrophilic surface: 82.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03292151
PUBCHEM-ZINC05511296