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ACROSORGANICS-ZINC02572889

 MMsINC code: MMs00014714
Type: Neutral
Formula: C9H16O4
SMILES:   O(C(=O)C(CC(C)C)CC(O)=O)C
InChI:   InChI=1/C9H16O4/c1-6(2)4-7(5-8(10)11)9(12)13-3/h6-7H,4-5H2,1-3H3,(H,10,11)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=17.9569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.223 g/mol  logS: -1.50582  SlogP: 1.2964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177564  Sterimol/B1: 2.41338  Sterimol/B2: 2.56481  Sterimol/B3: 4.15952
  Sterimol/B4: 6.85123  Sterimol/L: 10.9882 
 
 Surface and Volume Properties
  Accessible surface: 399.688  Positive charged surface: 286.297  Negative charged surface: 113.391  Volume: 188.125
  Hydrophobic surface: 246.439  Hydrophilic surface: 153.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00014715
ACROSORGANICS-ZINC02572889