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MAYBRIDGE-ZINC04369564

 MMsINC code: MMs02171939
Type: Neutral
Formula: C19H26O2
SMILES:   O=C1CCC2C3C(C45C(CC(=O)CC4)(C5)CC3)CCC12C
InChI:   InChI=1/C19H26O2/c1-17-7-6-15-13(14(17)2-3-16(17)21)5-8-18-10-12(20)4-9-19(15,18)11-18/h13-15H,2-11H2,1H3/t13-,14+,15+,17+,18+,19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.415 g/mol  logS: -4.33876  SlogP: 3.9213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164254  Sterimol/B1: 2.10696  Sterimol/B2: 3.94082  Sterimol/B3: 4.66616
  Sterimol/B4: 5.3227  Sterimol/L: 13.8278 
 
 Surface and Volume Properties
  Accessible surface: 469.956  Positive charged surface: 318.54  Negative charged surface: 151.415  Volume: 289.25
  Hydrophobic surface: 361.374  Hydrophilic surface: 108.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.