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ASINEX-ZINC02765495

 MMsINC code: MMs00277729
Type: Ionized
Formula: C16H26NO2+
SMILES:   O(CCC)c1ccc(cc1)C(=O)CC[NH+](CC)CC
InChI:   InChI=1/C16H25NO2/c1-4-13-19-15-9-7-14(8-10-15)16(18)11-12-17(5-2)6-3/h7-10H,4-6,11-13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.389 g/mol  logS: -2.67899  SlogP: 1.9729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441103  Sterimol/B1: 3.30217  Sterimol/B2: 3.49829  Sterimol/B3: 3.86638
  Sterimol/B4: 6.23222  Sterimol/L: 18.1409 
 
 Surface and Volume Properties
  Accessible surface: 585.613  Positive charged surface: 423.371  Negative charged surface: 162.241  Volume: 296.875
  Hydrophobic surface: 464.875  Hydrophilic surface: 120.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00277728
ASINEX-ZINC02765495