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IBS-ZINC04040157

 MMsINC code: MMs01876719
Type: Tautomer
Formula: C21H25N3O6
SMILES:   o1cccc1C\1N(CCN(C)C)C(=O)C(=O)/C/1=C(\O)/c1c(C)c([nH]c1C)C(O
C)=O
InChI:   InChI=1/C21H25N3O6/c1-11-14(12(2)22-16(11)21(28)29-5)18(25)15-17(13-7-6-10-30-13)24(9-8-23(3)4)20(27)19(15)26/h6-7,10,17,22,25H,8-9H2,1-5H3/b18-15+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.446 g/mol  logS: -2.96379  SlogP: 2.08994  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104746  Sterimol/B1: 2.35133  Sterimol/B2: 3.69948  Sterimol/B3: 6.28302
  Sterimol/B4: 7.66501  Sterimol/L: 18.9425 
 
 Surface and Volume Properties
  Accessible surface: 685.974  Positive charged surface: 476.694  Negative charged surface: 209.279  Volume: 389
  Hydrophobic surface: 529.003  Hydrophilic surface: 156.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01876717
IBS-ZINC04040157