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PUBCHEM-ZINC06018927

 MMsINC code: MMs03494468
Type: Ionized
Formula: C19H22NO4+
SMILES:   O(C)c1ccc2c(C3[NH+](Cc4c(C3)ccc(OC)c4O)CC2)c1O
InChI:   InChI=1/C19H21NO4/c1-23-15-6-4-12-9-14-17-11(3-5-16(24-2)19(17)22)7-8-20(14)10-13(12)18(15)21/h3-6,14,21-22H,7-10H2,1-2H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.388 g/mol  logS: -2.74444  SlogP: 1.71524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032424  Sterimol/B1: 2.50787  Sterimol/B2: 2.78005  Sterimol/B3: 3.31643
  Sterimol/B4: 7.60861  Sterimol/L: 17.4105 
 
 Surface and Volume Properties
  Accessible surface: 558.619  Positive charged surface: 444.926  Negative charged surface: 113.693  Volume: 314.875
  Hydrophobic surface: 466.113  Hydrophilic surface: 92.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs03494467
PUBCHEM-ZINC06018927