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MAYBRIDGE-ZINC04369901

 MMsINC code: MMs02172108
Type: Neutral
Formula: C21H30O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(CC(=C)C(=O)C=C1CC3)C)C
InChI:   InChI=1/C21H30O2/c1-13-12-19(2)14(11-18(13)22)5-6-15-16(19)7-9-20(3)17(15)8-10-21(20,4)23/h11,15-17,23H,1,5-10,12H2,2-4H3/t15-,16+,17-,19+,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.469 g/mol  logS: -5.09533  SlogP: 4.4354  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.144476  Sterimol/B1: 2.15435  Sterimol/B2: 4.12014  Sterimol/B3: 5.04193
  Sterimol/B4: 5.75614  Sterimol/L: 14.4763 
 
 Surface and Volume Properties
  Accessible surface: 517.301  Positive charged surface: 345.273  Negative charged surface: 172.028  Volume: 326.625
  Hydrophobic surface: 360.533  Hydrophilic surface: 156.768
 
 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.