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ASINEX-ZINC04939567

 MMsINC code: MMs00406530
Type: Neutral
Formula: C12H16O5
SMILES:   O(C)c1ccc(OC)cc1C(O)CCC(O)=O
InChI:   InChI=1/C12H16O5/c1-16-8-3-5-11(17-2)9(7-8)10(13)4-6-12(14)15/h3,5,7,10,13H,4,6H2,1-2H3,(H,14,15)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.255 g/mol  logS: -1.33619  SlogP: 1.6975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824245  Sterimol/B1: 2.41541  Sterimol/B2: 3.24617  Sterimol/B3: 4.1241
  Sterimol/B4: 7.52889  Sterimol/L: 14.2601 
 
 Surface and Volume Properties
  Accessible surface: 472.029  Positive charged surface: 343.468  Negative charged surface: 128.562  Volume: 226.25
  Hydrophobic surface: 323.952  Hydrophilic surface: 148.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs00406531
ASINEX-ZINC04939567