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ASINEX-ZINC04697315

 MMsINC code: MMs00360863
Type: Ionized
Formula: C14H13O5-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.253 g/mol  logS: -3.54835  SlogP: 1.80552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505424  Sterimol/B1: 2.12191  Sterimol/B2: 2.1362  Sterimol/B3: 4.24739
  Sterimol/B4: 6.36541  Sterimol/L: 17.3847 
 
 Surface and Volume Properties
  Accessible surface: 503.327  Positive charged surface: 285.52  Negative charged surface: 217.807  Volume: 243.375
  Hydrophobic surface: 380.489  Hydrophilic surface: 122.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs00360862
ASINEX-ZINC04697315