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ASINEX-ZINC00360332

 MMsINC code: MMs00124114
Type: Neutral
Formula: C15H28O2
SMILES:   OC(=O)C1CC(CC(C1)C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C15H28O2/c1-14(2,3)11-7-10(13(16)17)8-12(9-11)15(4,5)6/h10-12H,7-9H2,1-6H3,(H,16,17)/t10-,11-,12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.387 g/mol  logS: -5.56266  SlogP: 4.1957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234698  Sterimol/B1: 3.43566  Sterimol/B2: 3.80388  Sterimol/B3: 4.29307
  Sterimol/B4: 5.03821  Sterimol/L: 12.2386 
 
 Surface and Volume Properties
  Accessible surface: 458.258  Positive charged surface: 314.402  Negative charged surface: 143.855  Volume: 265.25
  Hydrophobic surface: 280.973  Hydrophilic surface: 177.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00124115
ASINEX-ZINC00360332