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IBS-ZINC04026509

 MMsINC code: MMs01874985
Type: Neutral
Formula: C17H26O3
SMILES:   O1C2C(C3C(CCC=C3)C1(CC(OC)=O)C)CCCC2
InChI:   InChI=1/C17H26O3/c1-17(11-16(18)19-2)14-9-5-3-7-12(14)13-8-4-6-10-15(13)20-17/h3,7,12-15H,4-6,8-11H2,1-2H3/t12-,13+,14-,15+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.392 g/mol  logS: -2.72963  SlogP: 3.4796  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.2012  Sterimol/B1: 2.24533  Sterimol/B2: 3.47449  Sterimol/B3: 5.51235
  Sterimol/B4: 7.24574  Sterimol/L: 13.5698 
 
 Surface and Volume Properties
  Accessible surface: 490.609  Positive charged surface: 388.78  Negative charged surface: 101.828  Volume: 285.5
  Hydrophobic surface: 429.325  Hydrophilic surface: 61.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.