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IBS-ZINC02292119

 MMsINC code: MMs01825317
Type: Neutral
Formula: C17H28O3
SMILES:   O=C1CC(C(CCCC)CC)C(C(OCC)=O)C(=C1)C
InChI:   InChI=1/C17H28O3/c1-5-8-9-13(6-2)15-11-14(18)10-12(4)16(15)17(19)20-7-3/h10,13,15-16H,5-9,11H2,1-4H3/t13-,15+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.408 g/mol  logS: -5.08904  SlogP: 3.9174  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.17003  Sterimol/B1: 2.7083  Sterimol/B2: 3.68863  Sterimol/B3: 5.20482
  Sterimol/B4: 6.99672  Sterimol/L: 15.0427 
 
 Surface and Volume Properties
  Accessible surface: 530.637  Positive charged surface: 375.438  Negative charged surface: 155.199  Volume: 295.625
  Hydrophobic surface: 404.563  Hydrophilic surface: 126.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.