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CHEMBRIDGE-ZINC02578333

 MMsINC code: MMs00712495
Type: Ionized
Formula: C17H28NO3+
SMILES:   O(CC(O)C[NH+]1C(CCCC1C)C)c1cc(OC)ccc1
InChI:   InChI=1/C17H27NO3/c1-13-6-4-7-14(2)18(13)11-15(19)12-21-17-9-5-8-16(10-17)20-3/h5,8-10,13-15,19H,4,6-7,11-12H2,1-3H3/p+1/t13-,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.415 g/mol  logS: -2.56517  SlogP: 1.2807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464262  Sterimol/B1: 2.05769  Sterimol/B2: 2.79386  Sterimol/B3: 5.0786
  Sterimol/B4: 6.09934  Sterimol/L: 17.8767 
 
 Surface and Volume Properties
  Accessible surface: 581.432  Positive charged surface: 448.435  Negative charged surface: 132.998  Volume: 315.75
  Hydrophobic surface: 503.658  Hydrophilic surface: 77.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00712494
CHEMBRIDGE-ZINC02578333