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NCID-ZINC01646380

 MMsINC code: MMs02287020
Type: Neutral
Formula: C8H12O4
SMILES:   OC(=O)C(C(O)=O)C1CCCC1
InChI:   InChI=1/C8H12O4/c9-7(10)6(8(11)12)5-3-1-2-4-5/h5-6H,1-4H2,(H,9,10)(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.7261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: -1.62475  SlogP: 0.962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111952  Sterimol/B1: 2.8311  Sterimol/B2: 2.97244  Sterimol/B3: 3.03116
  Sterimol/B4: 4.51163  Sterimol/L: 9.64531 
 
 Surface and Volume Properties
  Accessible surface: 348.35  Positive charged surface: 240.365  Negative charged surface: 107.986  Volume: 158.25
  Hydrophobic surface: 187.048  Hydrophilic surface: 161.302
 
 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


MMs02287021
NCID-ZINC01646380