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MMsINC code: MMs00515372

Type: Ionized
Formula: C₂₁H₁₄ClN₂O₃-

SMILES:

Clc1ccccc1N1C(Nc2c(cccc2)C1=O)(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C21H15ClN2O3/c22-16-11-5-7-13-18(16)24-19(25)15-10-4-6-12-17(15)23-21(24,20(26)27)14-8-2-1-3-9-14/h1-13,23H,(H,26,27)/p-1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.481 kcal/mol

Physical Properties
Molecular Weight: 377.807 g/mol	logS: -6.00862	SlogP: 3.3267	Reactive groups: 0

Topological Properties
Globularity: 0.24586	Sterimol/B1: 2.3538	Sterimol/B2: 3.25804	Sterimol/B3: 6.27234
Sterimol/B4: 9.16191	Sterimol/L: 14.0461

Surface and Volume Properties
Accessible surface: 573.398	Positive charged surface: 257.924	Negative charged surface: 315.474	Volume: 340
Hydrophobic surface: 486.335	Hydrophilic surface: 87.063

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00515371
CHEMBLOCK-ZINC01080684