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MMsINC code: MMs00967557

Type: Ionized
Formula: C₁₉H₁₅Cl₂N₂O₃-

SMILES:

Clc1cc(N(C(=O)Cc2c3cc(Cl)ccc3[nH]c2C(=O)[O-])CC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7632 kcal/mol

Physical Properties
Molecular Weight: 390.246 g/mol	logS: -5.77881	SlogP: 3.43377	Reactive groups: 0

Topological Properties
Globularity: 0.145862	Sterimol/B1: 2.50232	Sterimol/B2: 3.30565	Sterimol/B3: 6.65813
Sterimol/B4: 7.06035	Sterimol/L: 17.1016

Surface and Volume Properties
Accessible surface: 591.797	Positive charged surface: 253.176	Negative charged surface: 334.857	Volume: 340
Hydrophobic surface: 463.412	Hydrophilic surface: 128.385

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:

MMs00967556
CHEMDIV-ZINC04920481