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CHEMDIV-ZINC00166992

 MMsINC code: MMs00835107
Type: Ionized
Formula: C19H26NO4+
SMILES:   O(CC(O)C[NH2+]C(C)c1ccccc1)c1c(OC)cccc1OC
InChI:   InChI=1/C19H25NO4/c1-14(15-8-5-4-6-9-15)20-12-16(21)13-24-19-17(22-2)10-7-11-18(19)23-3/h4-11,14,16,20-21H,12-13H2,1-3H3/p+1/t14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.42 g/mol  logS: -3.17114  SlogP: 1.8636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539867  Sterimol/B1: 2.22376  Sterimol/B2: 4.97612  Sterimol/B3: 5.593
  Sterimol/B4: 5.83084  Sterimol/L: 17.5797 
 
 Surface and Volume Properties
  Accessible surface: 631.203  Positive charged surface: 468.28  Negative charged surface: 162.924  Volume: 341
  Hydrophobic surface: 574.084  Hydrophilic surface: 57.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00835106
CHEMDIV-ZINC00166992