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MAYBRIDGE-ZINC04370102

 MMsINC code: MMs02172190
Type: Neutral
Formula: C23H38O
SMILES:   OC(C)C1CCC2C3C(CCC12C)C1(CC(CCC1(CC3)C)=C)C
InChI:   InChI=1/C23H38O/c1-15-8-11-21(3)12-9-17-19-7-6-18(16(2)24)22(19,4)13-10-20(17)23(21,5)14-15/h16-20,24H,1,6-14H2,2-5H3/t16-,17+,18-,19-,20+,21+,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.556 g/mol  logS: -8.46089  SlogP: 5.9724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141427  Sterimol/B1: 2.69848  Sterimol/B2: 4.2787  Sterimol/B3: 5.21338
  Sterimol/B4: 5.26811  Sterimol/L: 15.0566 
 
 Surface and Volume Properties
  Accessible surface: 544.984  Positive charged surface: 394.183  Negative charged surface: 150.8  Volume: 361.75
  Hydrophobic surface: 415.451  Hydrophilic surface: 129.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.