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ALFAAESAR-ZINC04025066

 MMsINC code: MMs00024486
Type: Neutral
Formula: C9H12O4
SMILES:   O=C1CC(=O)CC(C)C1C(OC)=O
InChI:   InChI=1/C9H12O4/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h5,8H,3-4H2,1-2H3/t5-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=21.4189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.191 g/mol  logS: -1.04756  SlogP: 0.3437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972339  Sterimol/B1: 2.21202  Sterimol/B2: 2.829  Sterimol/B3: 2.99673
  Sterimol/B4: 6.61633  Sterimol/L: 11.3718 
 
 Surface and Volume Properties
  Accessible surface: 364.474  Positive charged surface: 248.07  Negative charged surface: 116.404  Volume: 170.75
  Hydrophobic surface: 241.677  Hydrophilic surface: 122.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00024487
ALFAAESAR-ZINC04025066


MMs00024488
ALFAAESAR-ZINC04025066