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CHEMBLOCK-ZINC04381042

 MMsINC code: MMs00549732
Type: Tautomer
Formula: C17H24O4
SMILES:   OC=1CCCC(=O)C=1C(CC(C)C)C=1C(=O)CCCC=1O
InChI:   InChI=1/C17H24O4/c1-10(2)9-11(16-12(18)5-3-6-13(16)19)17-14(20)7-4-8-15(17)21/h10-11,18,20H,3-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.375 g/mol  logS: -2.80392  SlogP: 3.7789  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.316185  Sterimol/B1: 2.59161  Sterimol/B2: 3.05215  Sterimol/B3: 5.43725
  Sterimol/B4: 8.15964  Sterimol/L: 11.984 
 
 Surface and Volume Properties
  Accessible surface: 509.427  Positive charged surface: 377.571  Negative charged surface: 131.856  Volume: 289.75
  Hydrophobic surface: 373.014  Hydrophilic surface: 136.413
 
 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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Parent related molecule:


MMs00549730
CHEMBLOCK-ZINC04381042