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CHEMDIV-ZINC06728404

 MMsINC code: MMs01002930
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)=105.418 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: 0.223203  Sterimol/B1: 2.66806  Sterimol/B2: 5.35599  Sterimol/B3: 5.89187
  Sterimol/B4: 6.98443  Sterimol/L: 14.7346 
 
 Surface and Volume Properties
  Accessible surface: 614.757  Positive charged surface: 396.438  Negative charged surface: 218.319  Volume: 355.125
  Hydrophobic surface: 402.626  Hydrophilic surface: 212.131
 
 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


MMs01002933
CHEMDIV-ZINC06728404


MMs01002931
CHEMDIV-ZINC06728404


MMs01002932
CHEMDIV-ZINC06728404