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MAYBRIDGE-ZINC01041168

 MMsINC code: MMs02154130
Type: Neutral
Formula: C18H26O
SMILES:   O=C1CCC2C3C(C4C(CC3)=CCCC4)CCC12C
InChI:   InChI=1/C18H26O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h4,13-16H,2-3,5-11H2,1H3/t13-,14-,15+,16+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.405 g/mol  logS: -4.65381  SlogP: 4.5183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166874  Sterimol/B1: 2.5289  Sterimol/B2: 3.61755  Sterimol/B3: 4.2
  Sterimol/B4: 6.02296  Sterimol/L: 12.3783 
 
 Surface and Volume Properties
  Accessible surface: 456.322  Positive charged surface: 336.159  Negative charged surface: 120.164  Volume: 272.75
  Hydrophobic surface: 393.661  Hydrophilic surface: 62.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.