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MMsINC code: MMs00967547

Type: Ionized
Formula: C₁₉H₁₅Cl₂N₂O₃-

SMILES:

Clc1cc(N(C(=O)Cc2c3cc(Cl)ccc3[nH]c2C(=O)[O-])C)c(cc1)C

InChI:

InChI=1/C19H16Cl2N2O3/c1-10-3-4-12(21)8-16(10)23(2)17(24)9-14-13-7-11(20)5-6-15(13)22-18(14)19(25)26/h3-8,22H,9H2,1-2H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5828 kcal/mol

Physical Properties
Molecular Weight: 390.246 g/mol	logS: -5.61207	SlogP: 3.35209	Reactive groups: 0

Topological Properties
Globularity: 0.186172	Sterimol/B1: 2.90232	Sterimol/B2: 4.31746	Sterimol/B3: 6.03427
Sterimol/B4: 7.21653	Sterimol/L: 16.2439

Surface and Volume Properties
Accessible surface: 594.255	Positive charged surface: 263.269	Negative charged surface: 327.327	Volume: 340
Hydrophobic surface: 486.675	Hydrophilic surface: 107.58

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

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Parent related molecule:

MMs00967546
CHEMDIV-ZINC04920461