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CHEMBLOCK-ZINC02601148

 MMsINC code: MMs00533101
Type: Tautomer
Formula: C21H21FN2O4
SMILES:   Fc1ccc(cc1)C\1N(CCNCCO)C(=O)C(=O)/C/1=C(\O)/c1ccccc1
InChI:   InChI=1/C21H21FN2O4/c22-16-8-6-14(7-9-16)18-17(19(26)15-4-2-1-3-5-15)20(27)21(28)24(18)12-10-23-11-13-25/h1-9,18,23,25-26H,10-13H2/b19-17+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.407 g/mol  logS: -3.72198  SlogP: 1.9248  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0767018  Sterimol/B1: 2.83364  Sterimol/B2: 4.09389  Sterimol/B3: 4.71151
  Sterimol/B4: 6.96004  Sterimol/L: 18.0308 
 
 Surface and Volume Properties
  Accessible surface: 626.761  Positive charged surface: 384.646  Negative charged surface: 242.115  Volume: 352.375
  Hydrophobic surface: 469.898  Hydrophilic surface: 156.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs00533098
CHEMBLOCK-ZINC02601148