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IBS-ZINC02109408

 MMsINC code: MMs01787173
Type: Neutral
Formula: C10H20O2
SMILES:   OC(C(O)CCC(C=C)C)(C)C
InChI:   InChI=1/C10H20O2/c1-5-8(2)6-7-9(11)10(3,4)12/h5,8-9,11-12H,1,6-7H2,2-4H3/t8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -2.07714  SlogP: 1.7205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128014  Sterimol/B1: 1.969  Sterimol/B2: 3.18877  Sterimol/B3: 3.52796
  Sterimol/B4: 5.14733  Sterimol/L: 13.0308 
 
 Surface and Volume Properties
  Accessible surface: 411.311  Positive charged surface: 276.316  Negative charged surface: 134.994  Volume: 197.625
  Hydrophobic surface: 242.392  Hydrophilic surface: 168.919
 
 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: no related molecules available.