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NCID-ZINC01734076

 MMsINC code: MMs02356511
Type: Neutral
Formula: C11H20O4
SMILES:   OC(=O)C(CCCCCC)(CC)C(O)=O
InChI:   InChI=1/C11H20O4/c1-3-5-6-7-8-11(4-2,9(12)13)10(14)15/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)=9.27515 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: 0.0939327  Sterimol/B1: 3.40118  Sterimol/B2: 3.47953  Sterimol/B3: 4.51534
  Sterimol/B4: 4.51578  Sterimol/L: 14.7264 
 
 Surface and Volume Properties
  Accessible surface: 452.855  Positive charged surface: 315.833  Negative charged surface: 137.022  Volume: 220
  Hydrophobic surface: 273.859  Hydrophilic surface: 178.996
 
 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


MMs02356512
NCID-ZINC01734076