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PUBCHEM-ZINC06500111

 MMsINC code: MMs03769576
Type: Neutral
Formula: C20H23FO2
SMILES:   FC1CC2C3C(CCC2(C)C1(O)C#C)c1c(cc(O)cc1)CC3
InChI:   InChI=1/C20H23FO2/c1-3-20(23)18(21)11-17-16-6-4-12-10-13(22)5-7-14(12)15(16)8-9-19(17,20)2/h1,5,7,10,15-18,22-23H,4,6,8-9,11H2,2H3/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)=113.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.4 g/mol  logS: -5.25896  SlogP: 3.98048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120546  Sterimol/B1: 2.30889  Sterimol/B2: 3.59268  Sterimol/B3: 5.16141
  Sterimol/B4: 5.21963  Sterimol/L: 14.6361 
 
 Surface and Volume Properties
  Accessible surface: 513.514  Positive charged surface: 319.893  Negative charged surface: 193.621  Volume: 306.25
  Hydrophobic surface: 382.621  Hydrophilic surface: 130.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.