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NIH-ZINC04040062

 MMsINC code: MMs02528564
Type: Tautomer
Formula: C25H31N3O7
SMILES:   O(C)c1c(cccc1OC)C1N(CCN(C)C)C(=O)C(O)=C1C(=O)c1c(C)c([nH]c1C
)C(OC)=O
InChI:   InChI=1/C25H31N3O7/c1-13-17(14(2)26-19(13)25(32)35-7)21(29)18-20(15-9-8-10-16(33-5)23(15)34-6)28(12-11-27(3)4)24(31)22(18)30/h8-10,20,26,30H,11-12H2,1-7H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.537 g/mol  logS: -3.31298  SlogP: 2.67074  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.148278  Sterimol/B1: 2.3202  Sterimol/B2: 5.17727  Sterimol/B3: 7.62842
  Sterimol/B4: 7.80216  Sterimol/L: 19.3486 
 
 Surface and Volume Properties
  Accessible surface: 751.594  Positive charged surface: 594.096  Negative charged surface: 157.497  Volume: 456.25
  Hydrophobic surface: 590.087  Hydrophilic surface: 161.507
 
 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: 0
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Parent related molecule:


MMs02528562
NIH-ZINC04040062