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ACROSORGANICS-ZINC03860998

 MMsINC code: MMs00015691
Type: Neutral
Formula: C12H18O3
SMILES:   O=C1CCC(C(OCC)=O)C(C)=C1CC
InChI:   InChI=1/C12H18O3/c1-4-9-8(3)10(6-7-11(9)13)12(14)15-5-2/h10H,4-7H2,1-3H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=38.1564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.273 g/mol  logS: -2.01467  SlogP: 2.2551  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0982557  Sterimol/B1: 2.37893  Sterimol/B2: 2.4809  Sterimol/B3: 3.77942
  Sterimol/B4: 6.65749  Sterimol/L: 12.7741 
 
 Surface and Volume Properties
  Accessible surface: 438.09  Positive charged surface: 294.598  Negative charged surface: 143.492  Volume: 215.875
  Hydrophobic surface: 327.794  Hydrophilic surface: 110.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.