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PUBCHEM-ZINC02040472

 MMsINC code: MMs02862732
Type: Neutral
Formula: C20H23NO4
SMILES:   O(C)c1c2c(CC3N(C2)CCc2cc(OC)c(O)cc23)ccc1OC
InChI:   InChI=1/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.407 g/mol  logS: -3.18116  SlogP: 3.43534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411302  Sterimol/B1: 2.67153  Sterimol/B2: 3.3796  Sterimol/B3: 3.91821
  Sterimol/B4: 6.30389  Sterimol/L: 18.5439 
 
 Surface and Volume Properties
  Accessible surface: 589.033  Positive charged surface: 473.94  Negative charged surface: 115.093  Volume: 330.25
  Hydrophobic surface: 513.954  Hydrophilic surface: 75.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02862733
PUBCHEM-ZINC02040472