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CHEMBLOCK-ZINC03626830

 MMsINC code: MMs00538942
Type: Neutral
Formula: C24H31NO3
SMILES:   OC(=O)CC(NC(=O)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C24H31NO3/c1-23(2,3)18-11-7-16(8-12-18)20(15-21(26)27)25-22(28)17-9-13-19(14-10-17)24(4,5)6/h7-14,20H,15H2,1-6H3,(H,25,28)(H,26,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.516 g/mol  logS: -7.21583  SlogP: 5.3229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532898  Sterimol/B1: 2.21879  Sterimol/B2: 2.64061  Sterimol/B3: 4.94286
  Sterimol/B4: 8.87227  Sterimol/L: 18.8518 
 
 Surface and Volume Properties
  Accessible surface: 693.987  Positive charged surface: 432.942  Negative charged surface: 261.045  Volume: 399.25
  Hydrophobic surface: 475.363  Hydrophilic surface: 218.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00538943
CHEMBLOCK-ZINC03626830