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PUBCHEM-ZINC06488677

 MMsINC code: MMs03763418
Type: Neutral
Formula: C21H25FO2
SMILES:   FC1CC2C3C(CCC2(C)C1(O)C#C)c1c(CC3C)cc(O)cc1
InChI:   InChI=1/C21H25FO2/c1-4-21(24)18(22)11-17-19-12(2)9-13-10-14(23)5-6-15(13)16(19)7-8-20(17,21)3/h1,5-6,10,12,16-19,23-24H,7-9,11H2,2-3H3/t12-,16-,17+,18+,19-,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.427 g/mol  logS: -5.77418  SlogP: 4.22648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164239  Sterimol/B1: 2.39456  Sterimol/B2: 2.73696  Sterimol/B3: 5.63376
  Sterimol/B4: 6.21683  Sterimol/L: 14.5426 
 
 Surface and Volume Properties
  Accessible surface: 523.273  Positive charged surface: 322.992  Negative charged surface: 200.281  Volume: 320.75
  Hydrophobic surface: 373.075  Hydrophilic surface: 150.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.