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PUBCHEM-ZINC05191674

 MMsINC code: MMs03222370
Type: Neutral
Formula: C19H26O2
SMILES:   O=C1C2C3C4C(C1)CCCC4CC1C3C(CC2=O)CCC1
InChI:   InChI=1/C19H26O2/c20-14-8-12-5-1-3-10-7-11-4-2-6-13-9-15(21)18(14)19(16(10)12)17(11)13/h10-13,16-19H,1-9H2/t10-,11-,12-,13-,16-,17+,18-,19+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.415 g/mol  logS: -5.91241  SlogP: 3.6331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207044  Sterimol/B1: 2.32848  Sterimol/B2: 2.84141  Sterimol/B3: 4.6058
  Sterimol/B4: 6.87697  Sterimol/L: 11.9763 
 
 Surface and Volume Properties
  Accessible surface: 461.06  Positive charged surface: 339.002  Negative charged surface: 122.058  Volume: 283.375
  Hydrophobic surface: 390.622  Hydrophilic surface: 70.438
 
 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


MMs03222371
PUBCHEM-ZINC05191674


MMs03222372
PUBCHEM-ZINC05191674