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PUBCHEM-ZINC01997777

 MMsINC code: MMs02840370
Type: Ionized
Formula: C17H26NO2+
SMILES:   O(C(=O)c1ccccc1)CCCC[NH+]1CCCCC1C
InChI:   InChI=1/C17H25NO2/c1-15-9-5-6-12-18(15)13-7-8-14-20-17(19)16-10-3-2-4-11-16/h2-4,10-11,15H,5-9,12-14H2,1H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.4 g/mol  logS: -3.12501  SlogP: 2.0809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277518  Sterimol/B1: 2.1647  Sterimol/B2: 2.50083  Sterimol/B3: 4.04447
  Sterimol/B4: 6.47174  Sterimol/L: 18.7484 
 
 Surface and Volume Properties
  Accessible surface: 582.07  Positive charged surface: 422.613  Negative charged surface: 159.457  Volume: 300.25
  Hydrophobic surface: 511.356  Hydrophilic surface: 70.714
 
 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:


MMs02840369
PUBCHEM-ZINC01997777