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ALFAAESAR-ZINC00162278

 MMsINC code: MMs00020479
Type: Neutral
Formula: C9H16O4
SMILES:   OC(=O)C(CCC)(CCC)C(O)=O
InChI:   InChI=1/C9H16O4/c1-3-5-9(6-4-2,7(10)11)8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.17275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.223 g/mol  logS: -1.92856  SlogP: 1.7422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195967  Sterimol/B1: 2.11445  Sterimol/B2: 4.51521  Sterimol/B3: 4.51617
  Sterimol/B4: 4.70347  Sterimol/L: 12.2452 
 
 Surface and Volume Properties
  Accessible surface: 391.347  Positive charged surface: 260.569  Negative charged surface: 130.779  Volume: 184.25
  Hydrophobic surface: 209.507  Hydrophilic surface: 181.84
 
 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


MMs00020480
ALFAAESAR-ZINC00162278