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CHEMDIV-ZINC04563485

 MMsINC code: MMs00937407
Type: Neutral
Formula: C21H23NO7
SMILES:   O(CC)c1cc(ccc1O)C1N(C)C(=O)c2c(cc(OC)c(OC)c2)C1C(O)=O
InChI:   InChI=1/C21H23NO7/c1-5-29-15-8-11(6-7-14(15)23)19-18(21(25)26)12-9-16(27-3)17(28-4)10-13(12)20(24)22(19)2/h6-10,18-19,23H,5H2,1-4H3,(H,25,26)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.415 g/mol  logS: -3.36359  SlogP: 2.8987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225086  Sterimol/B1: 4.99127  Sterimol/B2: 5.20486  Sterimol/B3: 5.32408
  Sterimol/B4: 6.8803  Sterimol/L: 16.4712 
 
 Surface and Volume Properties
  Accessible surface: 642.091  Positive charged surface: 485.678  Negative charged surface: 156.413  Volume: 364.75
  Hydrophobic surface: 456.427  Hydrophilic surface: 185.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs00937408
CHEMDIV-ZINC04563485