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CHEMBRIDGE-ZINC04841590

 MMsINC code: MMs00798811
Type: Ionized
Formula: C18H28NO4+
SMILES:   O1C(C[NH+](CC1C)CCOCCOc1cc(ccc1)C(=O)C)C
InChI:   InChI=1/C18H27NO4/c1-14-12-19(13-15(2)23-14)7-8-21-9-10-22-18-6-4-5-17(11-18)16(3)20/h4-6,11,14-15H,7-10,12-13H2,1-3H3/p+1/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.425 g/mol  logS: -2.70957  SlogP: 0.9767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14487  Sterimol/B1: 2.34148  Sterimol/B2: 5.39109  Sterimol/B3: 5.6657
  Sterimol/B4: 6.72319  Sterimol/L: 16.4059 
 
 Surface and Volume Properties
  Accessible surface: 645.246  Positive charged surface: 480.93  Negative charged surface: 164.316  Volume: 335.5
  Hydrophobic surface: 534.376  Hydrophilic surface: 110.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00798810
CHEMBRIDGE-ZINC04841590