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NCID-ZINC01707287

 MMsINC code: MMs02335529
Type: Ionized
Formula: C7H11O3-
SMILES:   O1C(C(C)C)(C)C1C(=O)[O-]
InChI:   InChI=1/C7H12O3/c1-4(2)7(3)5(10-7)6(8)9/h4-5H,1-3H3,(H,8,9)/p-1/t5-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=19.9576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.162 g/mol  logS: -1.19627  SlogP: -0.4502  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.303353  Sterimol/B1: 2.47472  Sterimol/B2: 2.84583  Sterimol/B3: 4.08438
  Sterimol/B4: 4.08704  Sterimol/L: 10.1492 
 
 Surface and Volume Properties
  Accessible surface: 322.555  Positive charged surface: 176.929  Negative charged surface: 145.626  Volume: 141.5
  Hydrophobic surface: 184.483  Hydrophilic surface: 138.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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MMs02335528
NCID-ZINC01707287