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PUBCHEM-ZINC02046447

 MMsINC code: MMs02865012
Type: Neutral
Formula: C7H12O4
SMILES:   OC(=O)C(C(C)C)CC(O)=O
InChI:   InChI=1/C7H12O4/c1-4(2)5(7(10)11)3-6(8)9/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=9.79505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.169 g/mol  logS: -0.57827  SlogP: 0.8179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129832  Sterimol/B1: 2.66431  Sterimol/B2: 3.19676  Sterimol/B3: 4.25297
  Sterimol/B4: 4.36573  Sterimol/L: 10.6362 
 
 Surface and Volume Properties
  Accessible surface: 338.845  Positive charged surface: 218.079  Negative charged surface: 120.767  Volume: 149.125
  Hydrophobic surface: 136.859  Hydrophilic surface: 201.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02865013
PUBCHEM-ZINC02046447