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ASINEX-ZINC02948904

MMsINC code: MMs00281775

Type: Ionized
Formula: C₁₉H₁₆ClN₂O₄-

SMILES:

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

InChI:

InChI=1/C19H17ClN2O4/c1-12(19(25)26)21-18(24)16(11-13-7-9-15(20)10-8-13)22-17(23)14-5-3-2-4-6-14/h2-12H,1H3,(H,21,24)(H,22,23)(H,25,26)/p-1/b16-11-/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.479 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 371.8 g/mol	logS: -5.36064	SlogP: 1.3655	Reactive groups: 0

Topological Properties
Globularity: 0.157587	Sterimol/B1: 3.12915	Sterimol/B2: 4.28037	Sterimol/B3: 4.93487
Sterimol/B4: 7.85835	Sterimol/L: 15.9257

Surface and Volume Properties
Accessible surface: 627.227	Positive charged surface: 292.571	Negative charged surface: 334.656	Volume: 339
Hydrophobic surface: 476.413	Hydrophilic surface: 150.814

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00281774
ASINEX-ZINC02948904