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PHARMEK-ZINC01295538

 MMsINC code: MMs02620927
Type: Neutral
Formula: C21H28O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C#C
InChI:   InChI=1/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18-,19-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.453 g/mol  logS: -5.38272  SlogP: 3.88261  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.187251  Sterimol/B1: 2.18313  Sterimol/B2: 3.54585  Sterimol/B3: 5.25157
  Sterimol/B4: 6.16112  Sterimol/L: 14.0976 
 
 Surface and Volume Properties
  Accessible surface: 515.51  Positive charged surface: 329.78  Negative charged surface: 185.73  Volume: 322.375
  Hydrophobic surface: 399.88  Hydrophilic surface: 115.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.