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MMsINC code: MMs03249994

Type: Neutral
Formula: C₂₂H₂₄NO₆+

SMILES:

O(C)c1cc(ccc1OC)-c1[n+](cc2cc(OC)c(OC)cc2c1)C(C(O)=O)C

InChI:

InChI=1/C22H23NO6/c1-13(22(24)25)23-12-16-11-21(29-5)20(28-4)10-15(16)8-17(23)14-6-7-18(26-2)19(9-14)27-3/h6-13H,1-5H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.256 kcal/mol

Physical Properties
Molecular Weight: 398.435 g/mol	logS: -4.79399	SlogP: 3.5698	Reactive groups: 0

Topological Properties
Globularity: 0.0802031	Sterimol/B1: 2.28248	Sterimol/B2: 3.24885	Sterimol/B3: 6.00279
Sterimol/B4: 8.50165	Sterimol/L: 17.5368

Surface and Volume Properties
Accessible surface: 646.4	Positive charged surface: 491.765	Negative charged surface: 142.999	Volume: 373.125
Hydrophobic surface: 522.948	Hydrophilic surface: 123.452

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
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

MMs03249995
PUBCHEM-ZINC05370600