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ASINEX-ZINC04697315

 MMsINC code: MMs00360862
Type: Neutral
Formula: C14H14O5
SMILES:   o1c(C)c(cc1C(O)=O)COc1ccc(OC)cc1
InChI:   InChI=1/C14H14O5/c1-9-10(7-13(19-9)14(15)16)8-18-12-5-3-11(17-2)4-6-12/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)=58.5904 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: 0.00917115  Sterimol/B1: 2.01031  Sterimol/B2: 2.37484  Sterimol/B3: 2.51184
  Sterimol/B4: 7.28714  Sterimol/L: 17.2448 
 
 Surface and Volume Properties
  Accessible surface: 505.114  Positive charged surface: 314.4  Negative charged surface: 190.714  Volume: 245.125
  Hydrophobic surface: 375.096  Hydrophilic surface: 130.018
 
 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


MMs00360863
ASINEX-ZINC04697315