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PUBCHEM-ZINC05962547

 MMsINC code: MMs03462804
Type: Neutral
Formula: C18H26O2
SMILES:   OC1C2C(=C(CC(C)C)C3(CC3)C1=C)C(=O)C(C2)(C)C
InChI:   InChI=1/C18H26O2/c1-10(2)8-13-14-12(9-17(4,5)16(14)20)15(19)11(3)18(13)6-7-18/h10,12,15,19H,3,6-9H2,1-2,4-5H3/t12-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.404 g/mol  logS: -3.96835  SlogP: 3.6552  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.189042  Sterimol/B1: 2.04861  Sterimol/B2: 3.272  Sterimol/B3: 3.57562
  Sterimol/B4: 9.46857  Sterimol/L: 11.4816 
 
 Surface and Volume Properties
  Accessible surface: 481.73  Positive charged surface: 308.418  Negative charged surface: 173.313  Volume: 292.25
  Hydrophobic surface: 298.421  Hydrophilic surface: 183.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.