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CHEMBLOCK-ZINC01587833

 MMsINC code: MMs00528450
Type: Neutral
Formula: C7H12O3
SMILES:   O(C(=O)C)CCCC(=O)C
InChI:   InChI=1/C7H12O3/c1-6(8)4-3-5-10-7(2)9/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.66611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.17 g/mol  logS: -0.42847  SlogP: 0.9187  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.035449  Sterimol/B1: 2.37555  Sterimol/B2: 2.51205  Sterimol/B3: 3.29728
  Sterimol/B4: 3.51424  Sterimol/L: 12.9855 
 
 Surface and Volume Properties
  Accessible surface: 367.315  Positive charged surface: 245.026  Negative charged surface: 122.289  Volume: 148.375
  Hydrophobic surface: 281.186  Hydrophilic surface: 86.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.