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CHEMBRIDGE-ZINC04672461

 MMsINC code: MMs00775739
Type: Ionized
Formula: C21H24NO7-
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)/p-1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.423 g/mol  logS: -3.87966  SlogP: 0.74084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132275  Sterimol/B1: 2.25939  Sterimol/B2: 3.34076  Sterimol/B3: 6.79756
  Sterimol/B4: 9.4912  Sterimol/L: 17.5609 
 
 Surface and Volume Properties
  Accessible surface: 697.855  Positive charged surface: 525.038  Negative charged surface: 172.817  Volume: 380.25
  Hydrophobic surface: 572.145  Hydrophilic surface: 125.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 2  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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Parent related molecule:


MMs00775738
CHEMBRIDGE-ZINC04672461