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CHEMBRIDGE-ZINC04868441

 MMsINC code: MMs00806421
Type: Ionized
Formula: C17H26NO3+
SMILES:   O1C(C[NH+](CC1C)CCCOc1cc(ccc1)C(=O)C)C
InChI:   InChI=1/C17H25NO3/c1-13-11-18(12-14(2)21-13)8-5-9-20-17-7-4-6-16(10-17)15(3)19/h4,6-7,10,13-14H,5,8-9,11-12H2,1-3H3/p+1/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.399 g/mol  logS: -2.7687  SlogP: 1.3502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317591  Sterimol/B1: 2.56994  Sterimol/B2: 2.63002  Sterimol/B3: 4.086
  Sterimol/B4: 6.5633  Sterimol/L: 19.0247 
 
 Surface and Volume Properties
  Accessible surface: 600.774  Positive charged surface: 434.811  Negative charged surface: 165.963  Volume: 310.25
  Hydrophobic surface: 484.964  Hydrophilic surface: 115.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00806420
CHEMBRIDGE-ZINC04868441