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SIAL-ZINC05314689

 MMsINC code: MMs03928820
Type: Tautomer
Formula: C19H26O5
SMILES:   OC=1CC(CC(=O)C=1C(C(=O)C)C=1C(=O)CC(CC=1O)(C)C)(C)C
InChI:   InChI=1/C19H26O5/c1-10(20)15(16-11(21)6-18(2,3)7-12(16)22)17-13(23)8-19(4,5)9-14(17)24/h15,21,23H,6-9H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.412 g/mol  logS: -3.01719  SlogP: 3.594  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.179747  Sterimol/B1: 2.03267  Sterimol/B2: 3.06692  Sterimol/B3: 5.00468
  Sterimol/B4: 8.26646  Sterimol/L: 14.0004 
 
 Surface and Volume Properties
  Accessible surface: 530.817  Positive charged surface: 340.436  Negative charged surface: 190.381  Volume: 321.25
  Hydrophobic surface: 376.207  Hydrophilic surface: 154.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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:


MMs03928818
SIAL-ZINC05314689