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CHEMBLOCK-ZINC00129275

 MMsINC code: MMs00500877
Type: Tautomer
Formula: C13H18O5
SMILES:   OC=1CC(CC(=O)C=1C(C(=O)C)CC(O)=O)(C)C
InChI:   InChI=1/C13H18O5/c1-7(14)8(4-11(17)18)12-9(15)5-13(2,3)6-10(12)16/h8,15H,4-6H2,1-3H3,(H,17,18)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.282 g/mol  logS: -1.22922  SlogP: 1.8675  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.194572  Sterimol/B1: 2.23819  Sterimol/B2: 3.91038  Sterimol/B3: 4.18972
  Sterimol/B4: 7.09776  Sterimol/L: 12.0215 
 
 Surface and Volume Properties
  Accessible surface: 440.722  Positive charged surface: 274.346  Negative charged surface: 166.375  Volume: 236.5
  Hydrophobic surface: 254.241  Hydrophilic surface: 186.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00500876
CHEMBLOCK-ZINC00129275