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PUBCHEM-ZINC05972953

 MMsINC code: MMs03468472
Type: Neutral
Formula: C11H18O4
SMILES:   OC(=O)C(\C(=C\CCCCC)\C(O)=O)C
InChI:   InChI=1/C11H18O4/c1-3-4-5-6-7-9(11(14)15)8(2)10(12)13/h7-8H,3-6H2,1-2H3,(H,12,13)(H,14,15)/b9-7-/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=12.7381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.261 g/mol  logS: -2.56301  SlogP: 2.2984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103474  Sterimol/B1: 3.62744  Sterimol/B2: 3.66255  Sterimol/B3: 3.68248
  Sterimol/B4: 4.25333  Sterimol/L: 14.2746 
 
 Surface and Volume Properties
  Accessible surface: 458.746  Positive charged surface: 317.255  Negative charged surface: 141.49  Volume: 217.375
  Hydrophobic surface: 256.236  Hydrophilic surface: 202.51
 
 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


MMs03468473
PUBCHEM-ZINC05972953