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AURORAFEINCHEMIE-ZINC03851575

 MMsINC code: MMs00457404
Type: Neutral
Formula: C9H16O2
SMILES:   OC1C(C)C(O)CCC=C1C
InChI:   InChI=1/C9H16O2/c1-6-4-3-5-8(10)7(2)9(6)11/h4,7-11H,3,5H2,1-2H3/t7-,8+,9+/m0/s1

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Potential Energy
Epot(MMFF94)=40.3635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.225 g/mol  logS: -0.3443  SlogP: 1.0844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274757  Sterimol/B1: 2.37359  Sterimol/B2: 2.89522  Sterimol/B3: 3.87521
  Sterimol/B4: 6.60304  Sterimol/L: 9.6648 
 
 Surface and Volume Properties
  Accessible surface: 347.333  Positive charged surface: 256.713  Negative charged surface: 90.6203  Volume: 165.375
  Hydrophobic surface: 241.382  Hydrophilic surface: 105.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.