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CHEMBLOCK-ZINC00110978

 MMsINC code: MMs00499385
Type: Neutral
Formula: C17H20O4
SMILES:   O1C(=O)C(=Cc2ccc(cc2)C)C(OC1(C(C)(C)C)C)=O
InChI:   InChI=1/C17H20O4/c1-11-6-8-12(9-7-11)10-13-14(18)20-17(5,16(2,3)4)21-15(13)19/h6-10H,1-5H3/b13-10-/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.343 g/mol  logS: -4.62864  SlogP: 3.24072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742039  Sterimol/B1: 2.41062  Sterimol/B2: 3.58905  Sterimol/B3: 4.02397
  Sterimol/B4: 6.59197  Sterimol/L: 15.52 
 
 Surface and Volume Properties
  Accessible surface: 518.138  Positive charged surface: 296.276  Negative charged surface: 221.862  Volume: 284
  Hydrophobic surface: 382.853  Hydrophilic surface: 135.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.