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NCID-ZINC01643379

 MMsINC code: MMs02284856
Type: Neutral
Formula: C7H10O4
SMILES:   OC(=O)C1C(C)(C)C1C(O)=O
InChI:   InChI=1/C7H10O4/c1-7(2)3(5(8)9)4(7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=15.1835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.153 g/mol  logS: -0.47623  SlogP: 0.4278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256011  Sterimol/B1: 2.31848  Sterimol/B2: 2.44208  Sterimol/B3: 3.87258
  Sterimol/B4: 5.70111  Sterimol/L: 9.9602 
 
 Surface and Volume Properties
  Accessible surface: 333.549  Positive charged surface: 202.734  Negative charged surface: 130.815  Volume: 142.5
  Hydrophobic surface: 158.197  Hydrophilic surface: 175.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02284857
NCID-ZINC01643379