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PUBCHEM-ZINC05821055

 MMsINC code: MMs03400076
Type: Neutral
Formula: C11H18O4
SMILES:   O1C(CCCCC)C(C(O)=O)C(C)C1=O
InChI:   InChI=1/C11H18O4/c1-3-4-5-6-8-9(10(12)13)7(2)11(14)15-8/h7-9H,3-6H2,1-2H3,(H,12,13)/t7-,8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=8.59608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.261 g/mol  logS: -2.0582  SlogP: 1.829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598175  Sterimol/B1: 2.83795  Sterimol/B2: 3.44175  Sterimol/B3: 4.66968
  Sterimol/B4: 4.85749  Sterimol/L: 14.2855 
 
 Surface and Volume Properties
  Accessible surface: 449.449  Positive charged surface: 309.308  Negative charged surface: 140.141  Volume: 211.875
  Hydrophobic surface: 267.549  Hydrophilic surface: 181.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03400077
PUBCHEM-ZINC05821055