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PUBCHEM-ZINC06020373

 MMsINC code: MMs03495445
Type: Neutral
Formula: C11H20O4
SMILES:   O(C(=O)C(CC(CC(OC)=O)C)(C)C)C
InChI:   InChI=1/C11H20O4/c1-8(6-9(12)14-4)7-11(2,3)10(13)15-5/h8H,6-7H2,1-5H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.277 g/mol  logS: -1.49302  SlogP: 1.7749  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112384  Sterimol/B1: 2.81996  Sterimol/B2: 3.56307  Sterimol/B3: 3.95396
  Sterimol/B4: 5.46065  Sterimol/L: 13.2286 
 
 Surface and Volume Properties
  Accessible surface: 443.533  Positive charged surface: 347.614  Negative charged surface: 95.9189  Volume: 222
  Hydrophobic surface: 346.202  Hydrophilic surface: 97.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.