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PUBCHEM-ZINC02880048

 MMsINC code: MMs02952048
Type: Ionized
Formula: C19H26NO3+
SMILES:   O(Cc1ccccc1)c1ccccc1OCCC[NH2+]CC(O)C
InChI:   InChI=1/C19H25NO3/c1-16(21)14-20-12-7-13-22-18-10-5-6-11-19(18)23-15-17-8-3-2-4-9-17/h2-6,8-11,16,20-21H,7,12-15H2,1H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.421 g/mol  logS: -3.32253  SlogP: 2.2451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362887  Sterimol/B1: 3.07147  Sterimol/B2: 3.72139  Sterimol/B3: 6.1588
  Sterimol/B4: 8.00032  Sterimol/L: 16.4692 
 
 Surface and Volume Properties
  Accessible surface: 662.988  Positive charged surface: 466.363  Negative charged surface: 196.624  Volume: 335.375
  Hydrophobic surface: 565.352  Hydrophilic surface: 97.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02952047
PUBCHEM-ZINC02880048