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NCID-ZINC01666513

 MMsINC code: MMs02302713
Type: Neutral
Formula: C11H20O4
SMILES:   OC(=O)CC(CCCCC)(CC(O)=O)C
InChI:   InChI=1/C11H20O4/c1-3-4-5-6-11(2,7-9(12)13)8-10(14)15/h3-8H2,1-2H3,(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=42.0333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.277 g/mol  logS: -2.63915  SlogP: 2.5224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112715  Sterimol/B1: 2.86125  Sterimol/B2: 3.39681  Sterimol/B3: 4.02126
  Sterimol/B4: 5.36322  Sterimol/L: 14.3398 
 
 Surface and Volume Properties
  Accessible surface: 437.254  Positive charged surface: 299.732  Negative charged surface: 137.523  Volume: 218.25
  Hydrophobic surface: 239.12  Hydrophilic surface: 198.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02302714
NCID-ZINC01666513