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PUBCHEM-ZINC05228692

MMsINC code: MMs03225892

Type: Neutral
Formula: C20H28O3
SMILES:   OC12C3CCC(C(=O)C)C3(CCC1C1C(=CC(=O)CC1)CC2)C
InChI:   InChI=1/C20H28O3/c1-12(21)16-5-6-18-19(16,2)9-8-17-15-4-3-14(22)11-13(15)7-10-20(17,18)23/h11,15-18,23H,3-10H2,1-2H3/t15-,16+,17+,18-,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=123.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.441 g/mol  logS: -2.71391  SlogP: 3.4483  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12799  Sterimol/B1: 2.97063  Sterimol/B2: 3.37202  Sterimol/B3: 4.62323
  Sterimol/B4: 5.53727  Sterimol/L: 15.0489 
 
 Surface and Volume Properties
  Accessible surface: 513.484  Positive charged surface: 344.851  Negative charged surface: 168.633  Volume: 316.125
  Hydrophobic surface: 406.887  Hydrophilic surface: 106.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.