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IBS-ZINC04024309

 MMsINC code: MMs01874545
Type: Ionized
Formula: C22H19O7-
SMILES:   O1c2c(cc(CCC)c(OCC(=O)[O-])c2)C(=O)C(c2cc3OCOc3cc2)=C1C
InChI:   InChI=1/C22H20O7/c1-3-4-13-7-15-18(9-17(13)26-10-20(23)24)29-12(2)21(22(15)25)14-5-6-16-19(8-14)28-11-27-16/h5-9H,3-4,10-11H2,1-2H3,(H,23,24)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.387 g/mol  logS: -6.01812  SlogP: 2.50277  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0486657  Sterimol/B1: 2.34289  Sterimol/B2: 3.12024  Sterimol/B3: 4.53877
  Sterimol/B4: 8.29988  Sterimol/L: 18.411 
 
 Surface and Volume Properties
  Accessible surface: 661.329  Positive charged surface: 405.892  Negative charged surface: 255.437  Volume: 356.25
  Hydrophobic surface: 459.237  Hydrophilic surface: 202.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs01874544
IBS-ZINC04024309