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PUBCHEM-ZINC01844552

 MMsINC code: MMs02823213
Type: Ionized
Formula: C17H32NO2+
SMILES:   O(C(=O)CC1CCCCC1)CCC[NH+]1CCCCC1C
InChI:   InChI=1/C17H31NO2/c1-15-8-5-6-11-18(15)12-7-13-20-17(19)14-16-9-3-2-4-10-16/h15-16H,2-14H2,1H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.448 g/mol  logS: -3.83853  SlogP: 2.3474  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0333076  Sterimol/B1: 2.10033  Sterimol/B2: 3.27771  Sterimol/B3: 3.50279
  Sterimol/B4: 6.77107  Sterimol/L: 18.7234 
 
 Surface and Volume Properties
  Accessible surface: 593.587  Positive charged surface: 494.829  Negative charged surface: 98.7579  Volume: 317.875
  Hydrophobic surface: 529.537  Hydrophilic surface: 64.05
 
 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:


MMs02823212
PUBCHEM-ZINC01844552