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IBS-ZINC04870529

 MMsINC code: MMs01903274
Type: Tautomer
Formula: C23H25FN2O4
SMILES:   Fc1ccc(cc1)C(=O)C=1C(N(CCCN(C)C)C(=O)C=1O)c1cc(OC)ccc1
InChI:   InChI=1/C23H25FN2O4/c1-25(2)12-5-13-26-20(16-6-4-7-18(14-16)30-3)19(22(28)23(26)29)21(27)15-8-10-17(24)11-9-15/h4,6-11,14,20,28H,5,12-13H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.461 g/mol  logS: -4.30762  SlogP: 3.4598  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.295649  Sterimol/B1: 3.71823  Sterimol/B2: 5.83608  Sterimol/B3: 6.77715
  Sterimol/B4: 6.91149  Sterimol/L: 15.6713 
 
 Surface and Volume Properties
  Accessible surface: 693.623  Positive charged surface: 473.971  Negative charged surface: 219.652  Volume: 392.25
  Hydrophobic surface: 575.047  Hydrophilic surface: 118.576
 
 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:


MMs01903273
IBS-ZINC04870529