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MMsINC code: MMs02809598

Type: Ionized
Formula: C₂₀H₁₇N₂O₄-

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCC(=O)[O-]

InChI:

InChI=1/C20H18N2O4/c1-26-14-8-6-13(7-9-14)18-12-16(20(25)21-11-10-19(23)24)15-4-2-3-5-17(15)22-18/h2-9,12H,10-11H2,1H3,(H,21,25)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4782 kcal/mol

Physical Properties
Molecular Weight: 349.366 g/mol	logS: -4.70332	SlogP: 1.7802	Reactive groups: 0

Topological Properties
Globularity: 0.0268602	Sterimol/B1: 2.73656	Sterimol/B2: 3.38493	Sterimol/B3: 5.59433
Sterimol/B4: 9.29405	Sterimol/L: 16.5369

Surface and Volume Properties
Accessible surface: 618.41	Positive charged surface: 359.663	Negative charged surface: 249.087	Volume: 330.25
Hydrophobic surface: 453.484	Hydrophilic surface: 164.926

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02809597
PUBCHEM-ZINC01464283