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ASINEX-ZINC03075264

 MMsINC code: MMs00285469
Type: Neutral
Formula: C14H14O5
SMILES:   o1c(C)c(cc1C(O)=O)COc1ccccc1OC
InChI:   InChI=1/C14H14O5/c1-9-10(7-13(19-9)14(15)16)8-18-12-6-4-3-5-11(12)17-2/h3-7H,8H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.261 g/mol  logS: -3.2879  SlogP: 3.14022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121088  Sterimol/B1: 1.98733  Sterimol/B2: 2.37795  Sterimol/B3: 2.51121
  Sterimol/B4: 7.98706  Sterimol/L: 14.4468 
 
 Surface and Volume Properties
  Accessible surface: 504.544  Positive charged surface: 316.09  Negative charged surface: 188.454  Volume: 244.375
  Hydrophobic surface: 379.496  Hydrophilic surface: 125.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs00285470
ASINEX-ZINC03075264