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IBS-ZINC04981689

 MMsINC code: MMs01910297
Type: Tautomer
Formula: C23H25FN2O4
SMILES:   Fc1cc(ccc1)C\1N(CCCN(C)C)C(=O)C(=O)/C/1=C(/O)\c1cc(OC)ccc1
InChI:   InChI=1/C23H25FN2O4/c1-25(2)11-6-12-26-20(15-7-4-9-17(24)13-15)19(22(28)23(26)29)21(27)16-8-5-10-18(14-16)30-3/h4-5,7-10,13-14,20,27H,6,11-12H2,1-3H3/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.461 g/mol  logS: -4.30762  SlogP: 3.3032  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.206127  Sterimol/B1: 3.3756  Sterimol/B2: 5.82461  Sterimol/B3: 6.13545
  Sterimol/B4: 7.10501  Sterimol/L: 15.6113 
 
 Surface and Volume Properties
  Accessible surface: 663.959  Positive charged surface: 458.483  Negative charged surface: 205.476  Volume: 390.625
  Hydrophobic surface: 535.135  Hydrophilic surface: 128.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01910293
IBS-ZINC04981689