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MMsINC code: MMs00455581

Type: Ionized
Formula: C₁₈H₁₄ClN₂O₃-

SMILES:

Clc1ccccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C18H15ClN2O3/c19-14-7-3-1-6-13(14)17(22)21-16(18(23)24)9-11-10-20-15-8-4-2-5-12(11)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1222 kcal/mol

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

Topological Properties
Globularity: 0.263116	Sterimol/B1: 2.55011	Sterimol/B2: 3.28807	Sterimol/B3: 6.01191
Sterimol/B4: 9.35504	Sterimol/L: 11.9536

Surface and Volume Properties
Accessible surface: 545.138	Positive charged surface: 260.394	Negative charged surface: 281.592	Volume: 306
Hydrophobic surface: 398.092	Hydrophilic surface: 147.046

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

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Parent related molecule:

MMs00455580
AURORAFEINCHEMIE-ZINC03109867