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MMsINC code: MMs00831036

Type: Ionized
Formula: C₁₈H₁₄ClN₂O₃-

SMILES:

Clc1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C18H15ClN2O3/c19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2313 kcal/mol

Physical Properties
Molecular Weight: 341.774 g/mol	logS: -4.64086	SlogP: 1.91227	Reactive groups: 0

Topological Properties
Globularity: 0.118651	Sterimol/B1: 2.70654	Sterimol/B2: 4.4089	Sterimol/B3: 4.90126
Sterimol/B4: 6.38731	Sterimol/L: 16.2041

Surface and Volume Properties
Accessible surface: 561.479	Positive charged surface: 257.158	Negative charged surface: 301.562	Volume: 306.25
Hydrophobic surface: 414.115	Hydrophilic surface: 147.364

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00831035
CHEMDIV-ZINC00078004