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MMsINC code: MMs00639939

Type: Ionized
Formula: C₂₂H₂₀NO₄-

SMILES:

O(Cc1ccccc1)c1c(cccc1OC)CNc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C22H21NO4/c1-26-20-9-5-8-18(21(20)27-15-16-6-3-2-4-7-16)14-23-19-12-10-17(11-13-19)22(24)25/h2-13,23H,14-15H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1032 kcal/mol

Physical Properties
Molecular Weight: 362.405 g/mol	logS: -5.04775	SlogP: 3.7826	Reactive groups: 0

Topological Properties
Globularity: 0.076154	Sterimol/B1: 3.37613	Sterimol/B2: 3.96127	Sterimol/B3: 5.92066
Sterimol/B4: 6.86431	Sterimol/L: 16.6773

Surface and Volume Properties
Accessible surface: 619.797	Positive charged surface: 367.354	Negative charged surface: 252.443	Volume: 357.625
Hydrophobic surface: 503.87	Hydrophilic surface: 115.927

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00639938
CHEMBRIDGE-ZINC00679355