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MMsINC code: MMs01760096

Type: Ionized
Formula: C₂₂H₁₈NO₄-

SMILES:

O(C)c1c2c(c3n(c(C)c(c3c1)C(=O)[O-])-c1ccc(OC)cc1)cccc2

InChI:

InChI=1/C22H19NO4/c1-13-20(22(24)25)18-12-19(27-3)16-6-4-5-7-17(16)21(18)23(13)14-8-10-15(26-2)11-9-14/h4-12H,1-3H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.751 kcal/mol

Physical Properties
Molecular Weight: 360.389 g/mol	logS: -5.91453	SlogP: 3.47282	Reactive groups: 0

Topological Properties
Globularity: 0.0691391	Sterimol/B1: 2.83578	Sterimol/B2: 3.1042	Sterimol/B3: 3.75153
Sterimol/B4: 10.0909	Sterimol/L: 16.6543

Surface and Volume Properties
Accessible surface: 598.087	Positive charged surface: 372.808	Negative charged surface: 211.326	Volume: 343.25
Hydrophobic surface: 498.089	Hydrophilic surface: 99.998

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

search links for this molecule:

Parent related molecule:

MMs01760095
IBS-ZINC01000342