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CHEMBRIDGE-ZINC02488627

MMsINC code: MMs00710623

Type: Ionized
Formula: C₂₀H₁₆ClN₂O₄-

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C20H17ClN2O4/c1-12-17(18(23-27-12)14-9-5-6-10-15(14)21)19(24)22-16(20(25)26)11-13-7-3-2-4-8-13/h2-10,16H,11H2,1H3,(H,22,24)(H,25,26)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6593 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 383.811 g/mol	logS: -5.70588	SlogP: 2.39439	Reactive groups: 0

Topological Properties
Globularity: 0.488097	Sterimol/B1: 2.41887	Sterimol/B2: 5.14747	Sterimol/B3: 6.07197
Sterimol/B4: 9.69565	Sterimol/L: 12.4695

Surface and Volume Properties
Accessible surface: 561.455	Positive charged surface: 273.135	Negative charged surface: 288.32	Volume: 346
Hydrophobic surface: 449.357	Hydrophilic surface: 112.098

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00710622
CHEMBRIDGE-ZINC02488627