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SIAL-ZINC04546678

 MMsINC code: MMs03922096
Type: Neutral
Formula: C19H28O3
SMILES:   OC1CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C
InChI:   InChI=1/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15-,16-,17+,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.43 g/mol  logS: -2.80596  SlogP: 2.85  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1432  Sterimol/B1: 2.06934  Sterimol/B2: 3.53073  Sterimol/B3: 5.12547
  Sterimol/B4: 5.39945  Sterimol/L: 14.2229 
 
 Surface and Volume Properties
  Accessible surface: 484.24  Positive charged surface: 352.695  Negative charged surface: 131.545  Volume: 302.125
  Hydrophobic surface: 351.993  Hydrophilic surface: 132.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.