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CHEMDIV-ZINC06728408

 MMsINC code: MMs01002939
Type: Neutral
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/h3-10,12,18,23-24,26H,11H2,1-2H3/t12-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.4 g/mol  logS: -3.6757  SlogP: 2.4554  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.349994  Sterimol/B1: 2.29406  Sterimol/B2: 4.00276  Sterimol/B3: 7.31352
  Sterimol/B4: 7.82589  Sterimol/L: 14.2477 
 
 Surface and Volume Properties
  Accessible surface: 623.525  Positive charged surface: 390.587  Negative charged surface: 232.939  Volume: 356.25
  Hydrophobic surface: 405.968  Hydrophilic surface: 217.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01002940
CHEMDIV-ZINC06728408


MMs01002941
CHEMDIV-ZINC06728408


MMs01002942
CHEMDIV-ZINC06728408