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NCID-ZINC01716647

 MMsINC code: MMs02342230
Type: Neutral
Formula: C7H12O4
SMILES:   OC(=O)C(CC(C)C)C(O)=O
InChI:   InChI=1/C7H12O4/c1-4(2)3-5(6(8)9)7(10)11/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.36133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.169 g/mol  logS: -1.21157  SlogP: 0.8179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228518  Sterimol/B1: 2.03673  Sterimol/B2: 3.84818  Sterimol/B3: 3.96161
  Sterimol/B4: 4.82607  Sterimol/L: 10.352 
 
 Surface and Volume Properties
  Accessible surface: 344  Positive charged surface: 220.678  Negative charged surface: 123.322  Volume: 150.25
  Hydrophobic surface: 134.54  Hydrophilic surface: 209.46
 
 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


MMs02342231
NCID-ZINC01716647