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CHEMDIV-ZINC00166988

 MMsINC code: MMs00835105
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.024 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: 0.0541039  Sterimol/B1: 2.28509  Sterimol/B2: 2.92278  Sterimol/B3: 4.03163
  Sterimol/B4: 8.14116  Sterimol/L: 16.828 
 
 Surface and Volume Properties
  Accessible surface: 628.734  Positive charged surface: 468.466  Negative charged surface: 160.268  Volume: 342.375
  Hydrophobic surface: 573.158  Hydrophilic surface: 55.576
 
 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:


MMs00835104
CHEMDIV-ZINC00166988