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CHEMBRIDGE-ZINC04905546

 MMsINC code: MMs00810301
Type: Ionized
Formula: C16H26NO4+
SMILES:   O1C(C[NH+](CC1C)CCOc1c(OC)cccc1OC)C
InChI:   InChI=1/C16H25NO4/c1-12-10-17(11-13(2)21-12)8-9-20-16-14(18-3)6-5-7-15(16)19-4/h5-7,12-13H,8-11H2,1-4H3/p+1/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.387 g/mol  logS: -2.35542  SlogP: 0.7747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167117  Sterimol/B1: 2.15459  Sterimol/B2: 3.82163  Sterimol/B3: 5.67634
  Sterimol/B4: 6.72917  Sterimol/L: 13.5023 
 
 Surface and Volume Properties
  Accessible surface: 536.544  Positive charged surface: 439.584  Negative charged surface: 96.9597  Volume: 305
  Hydrophobic surface: 465.779  Hydrophilic surface: 70.765
 
 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:


MMs00810300
CHEMBRIDGE-ZINC04905546