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ACROSORGANICS-ZINC02585539

 MMsINC code: MMs00014924
Type: Neutral
Formula: C9H16O4
SMILES:   O(C(=O)C(CCCC)CC(O)=O)C
InChI:   InChI=1/C9H16O4/c1-3-4-5-7(6-8(10)11)9(12)13-2/h7H,3-6H2,1-2H3,(H,10,11)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=17.2109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.223 g/mol  logS: -1.50582  SlogP: 1.4405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073315  Sterimol/B1: 2.60458  Sterimol/B2: 3.25918  Sterimol/B3: 4.37843
  Sterimol/B4: 4.54405  Sterimol/L: 12.9223 
 
 Surface and Volume Properties
  Accessible surface: 410.095  Positive charged surface: 316.5  Negative charged surface: 93.5948  Volume: 187.75
  Hydrophobic surface: 283.495  Hydrophilic surface: 126.6
 
 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


MMs00014925
ACROSORGANICS-ZINC02585539