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PUBCHEM-ZINC03651306

 MMsINC code: MMs03034120
Type: Neutral
Formula: C8H16O3
SMILES:   OC(CC(C)(C)C)CC(O)=O
InChI:   InChI=1/C8H16O3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3,(H,10,11)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -1.3404  SlogP: 1.2582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186655  Sterimol/B1: 1.97691  Sterimol/B2: 2.91962  Sterimol/B3: 3.8519
  Sterimol/B4: 4.70307  Sterimol/L: 11.8428 
 
 Surface and Volume Properties
  Accessible surface: 361.668  Positive charged surface: 244.645  Negative charged surface: 117.023  Volume: 165.625
  Hydrophobic surface: 188.418  Hydrophilic surface: 173.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03034121
PUBCHEM-ZINC03651306