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AURORAFEINCHEMIE-ZINC00265423

 MMsINC code: MMs00446350
Type: Neutral
Formula: C18H30O2
SMILES:   OC1C2C(CCCC2(C)C)(C)C(CCC(=O)C)C(C1)=C
InChI:   InChI=1/C18H30O2/c1-12-11-15(20)16-17(3,4)9-6-10-18(16,5)14(12)8-7-13(2)19/h14-16,20H,1,6-11H2,2-5H3/t14-,15+,16+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.436 g/mol  logS: -4.32495  SlogP: 4.1252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.261925  Sterimol/B1: 3.24091  Sterimol/B2: 3.6265  Sterimol/B3: 5.12383
  Sterimol/B4: 5.45487  Sterimol/L: 13.5589 
 
 Surface and Volume Properties
  Accessible surface: 502.693  Positive charged surface: 351.435  Negative charged surface: 151.258  Volume: 301.625
  Hydrophobic surface: 365.164  Hydrophilic surface: 137.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.