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PUBCHEM-ZINC06484957

 MMsINC code: MMs03761100
Type: Ionized
Formula: C20H24NO4+
SMILES:   O(C)c1ccc2c(C[NH+]3C(C2)c2cc(OC)c(OC)cc2CC3)c1O
InChI:   InChI=1/C20H23NO4/c1-23-17-5-4-12-8-16-14-10-19(25-3)18(24-2)9-13(14)6-7-21(16)11-15(12)20(17)22/h4-5,9-10,16,22H,6-8,11H2,1-3H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.415 g/mol  logS: -3.15677  SlogP: 2.01824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033324  Sterimol/B1: 2.81862  Sterimol/B2: 3.49228  Sterimol/B3: 5.19756
  Sterimol/B4: 5.99913  Sterimol/L: 18.8382 
 
 Surface and Volume Properties
  Accessible surface: 602.951  Positive charged surface: 499.775  Negative charged surface: 103.176  Volume: 334.75
  Hydrophobic surface: 530.498  Hydrophilic surface: 72.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03761099
PUBCHEM-ZINC06484957