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AURORAFEINCHEMIE-ZINC05307265

MMsINC code: MMs00473644

Type: Ionized
Formula: C₁₉H₁₆ClN₂O₃-

SMILES:

Clc1cc2cc(n(c2cc1)C)C(=O)NC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C19H17ClN2O3/c1-22-16-8-7-14(20)10-13(16)11-17(22)18(23)21-15(19(24)25)9-12-5-3-2-4-6-12/h2-8,10-11,15H,9H2,1H3,(H,21,23)(H,24,25)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0356 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 355.801 g/mol	logS: -4.68779	SlogP: 2.28187	Reactive groups: 0

Topological Properties
Globularity: 0.099424	Sterimol/B1: 2.54944	Sterimol/B2: 3.70209	Sterimol/B3: 5.18376
Sterimol/B4: 7.79848	Sterimol/L: 15.1179

Surface and Volume Properties
Accessible surface: 575.744	Positive charged surface: 281.53	Negative charged surface: 288.527	Volume: 326.25
Hydrophobic surface: 466.836	Hydrophilic surface: 108.908

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:

MMs00473643
AURORAFEINCHEMIE-ZINC05307265