MMsINC Database Search


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MMsINC code: MMs03249093

Type: Ionized
Formula: C₂₂H₂₃NO₆

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/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.349 kcal/mol

Physical Properties
Molecular Weight: 397.427 g/mol	logS: -5.05444	SlogP: 2.2351	Reactive groups: 0

Topological Properties
Globularity: 0.094374	Sterimol/B1: 2.99771	Sterimol/B2: 3.79695	Sterimol/B3: 5.43751
Sterimol/B4: 9.16311	Sterimol/L: 18.2004

Surface and Volume Properties
Accessible surface: 674.271	Positive charged surface: 509.768	Negative charged surface: 154.903	Volume: 378.375
Hydrophobic surface: 556.319	Hydrophilic surface: 117.952

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs03249092
PUBCHEM-ZINC05362431