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NCID-ZINC01716696

 MMsINC code: MMs02342271
Type: Neutral
Formula: C7H12O4
SMILES:   OC(=O)C(C(CC)C)C(O)=O
InChI:   InChI=1/C7H12O4/c1-3-4(2)5(6(8)9)7(10)11/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.331 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: 0.117418  Sterimol/B1: 2.56555  Sterimol/B2: 3.19662  Sterimol/B3: 3.66
  Sterimol/B4: 4.37605  Sterimol/L: 10.1703 
 
 Surface and Volume Properties
  Accessible surface: 334.148  Positive charged surface: 215.445  Negative charged surface: 118.702  Volume: 149.625
  Hydrophobic surface: 134.03  Hydrophilic surface: 200.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02342272
NCID-ZINC01716696