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CHEMBLOCK-ZINC04653600

 MMsINC code: MMs00567862
Type: Neutral
Formula: C23H29NO3
SMILES:   O(C(=O)CC(NC(=O)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C)CC
InChI:   InChI=1/C23H29NO3/c1-6-27-21(25)15-20(17-9-7-16(2)8-10-17)24-22(26)18-11-13-19(14-12-18)23(3,4)5/h7-14,20H,6,15H2,1-5H3,(H,24,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.489 g/mol  logS: -6.40971  SlogP: 4.81232  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0877966  Sterimol/B1: 2.43487  Sterimol/B2: 3.23452  Sterimol/B3: 4.71637
  Sterimol/B4: 13.3961  Sterimol/L: 16.0021 
 
 Surface and Volume Properties
  Accessible surface: 697.331  Positive charged surface: 445.215  Negative charged surface: 252.116  Volume: 385
  Hydrophobic surface: 566.584  Hydrophilic surface: 130.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.