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ASINEX-ZINC04903318

 MMsINC code: MMs00399853
Type: Tautomer
Formula: C21H24O6
SMILES:   O(C)c1cc(ccc1OC)C(C=1C(=O)CCCC=1O)C=1C(=O)CCCC=1O
InChI:   InChI=1/C21H24O6/c1-26-17-10-9-12(11-18(17)27-2)19(20-13(22)5-3-6-14(20)23)21-15(24)7-4-8-16(21)25/h9-11,19,22,24H,3-8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.417 g/mol  logS: -2.66581  SlogP: 3.9176  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.317994  Sterimol/B1: 2.28291  Sterimol/B2: 4.15881  Sterimol/B3: 6.96528
  Sterimol/B4: 7.01958  Sterimol/L: 13.0573 
 
 Surface and Volume Properties
  Accessible surface: 592.966  Positive charged surface: 461.12  Negative charged surface: 131.847  Volume: 346.375
  Hydrophobic surface: 485.898  Hydrophilic surface: 107.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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:


MMs00399851
ASINEX-ZINC04903318