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CHEMBLOCK-ZINC04381042

 MMsINC code: MMs00549731
Type: Tautomer
Formula: C17H24O4
SMILES:   OC=1CCCC(=O)C=1C(CC(C)C)C1C(=O)CCCC1=O
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/h10-11,16,20H,3-9H2,1-2H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.375 g/mol  logS: -2.70226  SlogP: 3.1521  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.192566  Sterimol/B1: 2.19533  Sterimol/B2: 3.89797  Sterimol/B3: 4.45274
  Sterimol/B4: 9.04796  Sterimol/L: 12.12 
 
 Surface and Volume Properties
  Accessible surface: 494.473  Positive charged surface: 351.598  Negative charged surface: 142.875  Volume: 286
  Hydrophobic surface: 368.048  Hydrophilic surface: 126.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00549730
CHEMBLOCK-ZINC04381042