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IBS-ZINC02756225

 MMsINC code: MMs01870123
Type: Neutral
Formula: C21H22N2O4
SMILES:   O(C)c1cc(ccc1OC)C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C21H22N2O4/c1-25-17-9-8-12(10-18(17)26-2)19-20-14(11-16(23-19)21(24)27-3)13-6-4-5-7-15(13)22-20/h4-10,16,19,22-23H,11H2,1-3H3/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -4.0289  SlogP: 3.05727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242454  Sterimol/B1: 2.81296  Sterimol/B2: 5.01576  Sterimol/B3: 6.76101
  Sterimol/B4: 7.18283  Sterimol/L: 14.9822 
 
 Surface and Volume Properties
  Accessible surface: 623.527  Positive charged surface: 472.611  Negative charged surface: 146.62  Volume: 350.875
  Hydrophobic surface: 546.308  Hydrophilic surface: 77.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01870124
IBS-ZINC02756225