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CHEMBRIDGE-ZINC04672461

 MMsINC code: MMs00775738
Type: Neutral
Formula: C21H25NO7
SMILES:   O(C)c1cc(ccc1OC)CC(NC(=O)Cc1cc(OC)c(OC)cc1)C(O)=O
InChI:   InChI=1/C21H25NO7/c1-26-16-7-5-13(10-18(16)28-3)9-15(21(24)25)22-20(23)12-14-6-8-17(27-2)19(11-14)29-4/h5-8,10-11,15H,9,12H2,1-4H3,(H,22,23)(H,24,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.431 g/mol  logS: -3.61921  SlogP: 2.07554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137302  Sterimol/B1: 2.45594  Sterimol/B2: 2.4975  Sterimol/B3: 6.83634
  Sterimol/B4: 10.7665  Sterimol/L: 16.7502 
 
 Surface and Volume Properties
  Accessible surface: 708.901  Positive charged surface: 544.613  Negative charged surface: 164.288  Volume: 379.625
  Hydrophobic surface: 561.681  Hydrophilic surface: 147.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs00775739
CHEMBRIDGE-ZINC04672461