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PUBCHEM-ZINC01996981

 MMsINC code: MMs02839788
Type: Ionized
Formula: C17H26NO3+
SMILES:   O(C(=O)c1ccccc1)CCOCC[NH+]1CCCCC1C
InChI:   InChI=1/C17H25NO3/c1-15-7-5-6-10-18(15)11-12-20-13-14-21-17(19)16-8-3-2-4-9-16/h2-4,8-9,15H,5-7,10-14H2,1H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.399 g/mol  logS: -2.86411  SlogP: 1.3173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159518  Sterimol/B1: 2.3615  Sterimol/B2: 3.27885  Sterimol/B3: 5.97526
  Sterimol/B4: 6.48821  Sterimol/L: 15.3272 
 
 Surface and Volume Properties
  Accessible surface: 589.753  Positive charged surface: 438.814  Negative charged surface: 150.939  Volume: 309.5
  Hydrophobic surface: 519.802  Hydrophilic surface: 69.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02839787
PUBCHEM-ZINC01996981