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CHEMDIV-ZINC06728408

 MMsINC code: MMs01002942
Type: Tautomer
Formula: C21H21NO6
SMILES:   O(C)c1cc(ccc1O)C1N(CC(O)C)C(=O)C(=O)C1C(=O)c1ccccc1
InChI:   InChI=1/C21H21NO6/c1-12(23)11-22-18(14-8-9-15(24)16(10-14)28-2)17(20(26)21(22)27)19(25)13-6-4-3-5-7-13/h3-10,12,17-18,23-24H,11H2,1-2H3/t12-,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.4 g/mol  logS: -3.57404  SlogP: 1.8286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241335  Sterimol/B1: 3.62637  Sterimol/B2: 3.71618  Sterimol/B3: 5.89066
  Sterimol/B4: 7.31665  Sterimol/L: 14.3179 
 
 Surface and Volume Properties
  Accessible surface: 589.313  Positive charged surface: 380.871  Negative charged surface: 208.442  Volume: 353.75
  Hydrophobic surface: 379.498  Hydrophilic surface: 209.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs01002939
CHEMDIV-ZINC06728408