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NCID-ZINC04536750

 MMsINC code: MMs02390468
Type: Neutral
Formula: C11H20O4
SMILES:   O(C(C)C)C1CCCC(O)C1CC(O)=O
InChI:   InChI=1/C11H20O4/c1-7(2)15-10-5-3-4-9(12)8(10)6-11(13)14/h7-10,12H,3-6H2,1-2H3,(H,13,14)/t8-,9+,10+/m0/s1

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Potential Energy
Epot(MMFF94)=19.0984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.277 g/mol  logS: -0.8933  SlogP: 1.4157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256408  Sterimol/B1: 2.34853  Sterimol/B2: 2.52544  Sterimol/B3: 4.64882
  Sterimol/B4: 7.8255  Sterimol/L: 10.3942 
 
 Surface and Volume Properties
  Accessible surface: 420.611  Positive charged surface: 299.918  Negative charged surface: 120.693  Volume: 217.125
  Hydrophobic surface: 257.931  Hydrophilic surface: 162.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02390469
NCID-ZINC04536750