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MMsINC code: MMs00734749

Type: Ionized
Formula: C₂₁H₁₉N₂O₄-

SMILES:

O(C)c1ccc(cc1)-c1n(c(cc1)CCC(=O)[O-])-c1ccc(cc1)C(=O)N

InChI:

InChI=1/C21H20N2O4/c1-27-18-10-4-14(5-11-18)19-12-8-17(9-13-20(24)25)23(19)16-6-2-15(3-7-16)21(22)26/h2-8,10-12H,9,13H2,1H3,(H2,22,26)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4426 kcal/mol

Physical Properties
Molecular Weight: 363.393 g/mol	logS: -4.56981	SlogP: 1.93427	Reactive groups: 0

Topological Properties
Globularity: 0.0947353	Sterimol/B1: 2.65002	Sterimol/B2: 4.53637	Sterimol/B3: 6.07394
Sterimol/B4: 7.14626	Sterimol/L: 16.6611

Surface and Volume Properties
Accessible surface: 619.872	Positive charged surface: 374.547	Negative charged surface: 245.325	Volume: 349.125
Hydrophobic surface: 405.785	Hydrophilic surface: 214.087

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:

MMs00734748
CHEMBRIDGE-ZINC02883168