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NCID-ZINC01709104

 MMsINC code: MMs02336761
Type: Neutral
Formula: C11H18O4
SMILES:   O1C2C(OC1(CC(O)=O)C)CCCCC2
InChI:   InChI=1/C11H18O4/c1-11(7-10(12)13)14-8-5-3-2-4-6-9(8)15-11/h8-9H,2-7H2,1H3,(H,12,13)/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=46.7126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.261 g/mol  logS: -1.75673  SlogP: 1.9254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159024  Sterimol/B1: 2.16727  Sterimol/B2: 4.01339  Sterimol/B3: 4.01885
  Sterimol/B4: 5.03612  Sterimol/L: 12.6221 
 
 Surface and Volume Properties
  Accessible surface: 409.977  Positive charged surface: 289.229  Negative charged surface: 120.748  Volume: 206.625
  Hydrophobic surface: 286.262  Hydrophilic surface: 123.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02336762
NCID-ZINC01709104