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ASINEX-ZINC04579440

MMsINC code: MMs00353700

Type: Ionized
Formula: C₁₉H₁₆ClN₂O₄-

SMILES:

Clc1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NCCC(=O)[O-]

InChI:

InChI=1/C19H17ClN2O4/c20-15-8-6-13(7-9-15)12-16(19(26)21-11-10-17(23)24)22-18(25)14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H,21,26)(H,22,25)(H,23,24)/p-1/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3433 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 371.8 g/mol	logS: -4.91535	SlogP: 1.3671	Reactive groups: 0

Topological Properties
Globularity: 0.0931252	Sterimol/B1: 2.67921	Sterimol/B2: 3.46809	Sterimol/B3: 4.144
Sterimol/B4: 9.47223	Sterimol/L: 16.6914

Surface and Volume Properties
Accessible surface: 630.248	Positive charged surface: 312.674	Negative charged surface: 317.575	Volume: 334.125
Hydrophobic surface: 474.623	Hydrophilic surface: 155.625

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00353699
ASINEX-ZINC04579440