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ASINEX-ZINC04716295

 MMsINC code: MMs00364562
Type: Ionized
Formula: C19H32NO2+
SMILES:   O(CC)c1ccc(cc1)C(O)(CCC)CC[NH+]1CCCCC1
InChI:   InChI=1/C19H31NO2/c1-3-12-19(21,13-16-20-14-6-5-7-15-20)17-8-10-18(11-9-17)22-4-2/h8-11,21H,3-7,12-16H2,1-2H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.47 g/mol  logS: -3.40711  SlogP: 2.8434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822781  Sterimol/B1: 2.28158  Sterimol/B2: 2.51689  Sterimol/B3: 5.02637
  Sterimol/B4: 9.19528  Sterimol/L: 17.5905 
 
 Surface and Volume Properties
  Accessible surface: 625.801  Positive charged surface: 493.119  Negative charged surface: 132.682  Volume: 341.875
  Hydrophobic surface: 529.907  Hydrophilic surface: 95.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00364561
ASINEX-ZINC04716295