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OTAVA-ZINC01960521

 MMsINC code: MMs02573044
Type: Neutral
Formula: C20H24O2
SMILES:   O(Cc1ccc(cc1)C(C)(C)C)C(=O)CCc1ccccc1
InChI:   InChI=1/C20H24O2/c1-20(2,3)18-12-9-17(10-13-18)15-22-19(21)14-11-16-7-5-4-6-8-16/h4-10,12-13H,11,14-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.41 g/mol  logS: -5.49748  SlogP: 4.92647  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0612647  Sterimol/B1: 2.90293  Sterimol/B2: 4.04375  Sterimol/B3: 4.34319
  Sterimol/B4: 4.35855  Sterimol/L: 18.9517 
 
 Surface and Volume Properties
  Accessible surface: 604.669  Positive charged surface: 376.653  Negative charged surface: 228.015  Volume: 319.875
  Hydrophobic surface: 509.184  Hydrophilic surface: 95.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.