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AURORAFEINCHEMIE-ZINC03851577

 MMsINC code: MMs00457406
Type: Neutral
Formula: C10H18O2
SMILES:   OC1C(C)(C)C(O)CCC=C1C
InChI:   InChI=1/C10H18O2/c1-7-5-4-6-8(11)10(2,3)9(7)12/h5,8-9,11-12H,4,6H2,1-3H3/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=62.4291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -0.54607  SlogP: 1.4745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.402974  Sterimol/B1: 3.19917  Sterimol/B2: 3.53601  Sterimol/B3: 4.32786
  Sterimol/B4: 5.45069  Sterimol/L: 9.66324 
 
 Surface and Volume Properties
  Accessible surface: 356.432  Positive charged surface: 260.793  Negative charged surface: 95.6387  Volume: 182.25
  Hydrophobic surface: 244.638  Hydrophilic surface: 111.794
 
 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.