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CHEMDIV-ZINC00449092

 MMsINC code: MMs00853650
Type: Neutral
Formula: C11H18O4
SMILES:   O(C(=O)C(C(O)=O)C1CCCCC1)CC
InChI:   InChI=1/C11H18O4/c1-2-15-11(14)9(10(12)13)8-6-4-3-5-7-8/h8-9H,2-7H2,1H3,(H,12,13)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=19.4099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.261 g/mol  logS: -2.87951  SlogP: 1.8306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625785  Sterimol/B1: 2.66283  Sterimol/B2: 3.10498  Sterimol/B3: 3.98187
  Sterimol/B4: 5.57797  Sterimol/L: 13.5016 
 
 Surface and Volume Properties
  Accessible surface: 430.179  Positive charged surface: 323.32  Negative charged surface: 106.859  Volume: 210
  Hydrophobic surface: 306.488  Hydrophilic surface: 123.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00853651
CHEMDIV-ZINC00449092