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ACROSORGANICS-ZINC02040427

 MMsINC code: MMs00012685
Type: Neutral
Formula: C10H18O2
SMILES:   OC(=O)CC(CCC=C(C)C)C
InChI:   InChI=1/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=22.5347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -2.67981  SlogP: 2.8436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105427  Sterimol/B1: 2.15505  Sterimol/B2: 2.84535  Sterimol/B3: 3.89299
  Sterimol/B4: 4.70164  Sterimol/L: 13.9258 
 
 Surface and Volume Properties
  Accessible surface: 412.072  Positive charged surface: 282.421  Negative charged surface: 129.651  Volume: 189.25
  Hydrophobic surface: 288.891  Hydrophilic surface: 123.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00012686
ACROSORGANICS-ZINC02040427