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SIAL-ZINC02573722

 MMsINC code: MMs03914621
Type: Neutral
Formula: C11H20O4
SMILES:   OC(=O)C(CCCC)(CCCC)C(O)=O
InChI:   InChI=1/C11H20O4/c1-3-5-7-11(9(12)13,10(14)15)8-6-4-2/h3-8H2,1-2H3,(H,12,13)(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.95592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.277 g/mol  logS: -2.959  SlogP: 2.5224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105577  Sterimol/B1: 2.99847  Sterimol/B2: 3.81924  Sterimol/B3: 4.51574
  Sterimol/B4: 4.51617  Sterimol/L: 14.7433 
 
 Surface and Volume Properties
  Accessible surface: 448.861  Positive charged surface: 313.356  Negative charged surface: 135.505  Volume: 220
  Hydrophobic surface: 269.043  Hydrophilic surface: 179.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03914622
SIAL-ZINC02573722