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MMsINC code: MMs00931133

Type: Ionized
Formula: C₁₈H₁₅ClN₃O₄-

SMILES:

Clc1c(n(nc1C)Cc1oc(cc1)C(=O)Nc1cc(ccc1)C(=O)[O-])C

InChI:

InChI=1/C18H16ClN3O4/c1-10-16(19)11(2)22(21-10)9-14-6-7-15(26-14)17(23)20-13-5-3-4-12(8-13)18(24)25/h3-8H,9H2,1-2H3,(H,20,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1786 kcal/mol

Physical Properties
Molecular Weight: 372.788 g/mol	logS: -4.94823	SlogP: 2.67684	Reactive groups: 0

Topological Properties
Globularity: 0.0443195	Sterimol/B1: 3.73806	Sterimol/B2: 4.45112	Sterimol/B3: 4.65558
Sterimol/B4: 5.07259	Sterimol/L: 19.1038

Surface and Volume Properties
Accessible surface: 626.44	Positive charged surface: 303.006	Negative charged surface: 323.434	Volume: 329.125
Hydrophobic surface: 467.261	Hydrophilic surface: 159.179

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

search links for this molecule:

Parent related molecule:

MMs00931132
CHEMDIV-ZINC04179987