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CHEMDIV-ZINC06728404

 MMsINC code: MMs01002932
Type: Tautomer
Formula: C21H21NO6
SMILES:   O(C)c1cc(ccc1O)C\1N(CC(O)C)C(=O)C(=O)/C/1=C(/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/h3-10,12,18,23-25H,11H2,1-2H3/b19-17-/t12-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.4 g/mol  logS: -3.6757  SlogP: 2.2988  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.339214  Sterimol/B1: 2.42659  Sterimol/B2: 4.73612  Sterimol/B3: 6.0518
  Sterimol/B4: 6.65394  Sterimol/L: 13.2048 
 
 Surface and Volume Properties
  Accessible surface: 576.408  Positive charged surface: 381.883  Negative charged surface: 194.525  Volume: 354.125
  Hydrophobic surface: 361.941  Hydrophilic surface: 214.467
 
 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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Parent related molecule:


MMs01002930
CHEMDIV-ZINC06728404