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CHEMBLOCK-ZINC03623704

MMsINC code: MMs00538574

Type: Ionized
Formula: C₁₉H₁₈Cl₂NO₄-

SMILES:

Clc1cccc(Cl)c1C(=O)NC(CC(=O)[O-])c1ccc(OCCC)cc1

InChI:

InChI=1/C19H19Cl2NO4/c1-2-10-26-13-8-6-12(7-9-13)16(11-17(23)24)22-19(25)18-14(20)4-3-5-15(18)21/h3-9,16H,2,10-11H2,1H3,(H,22,25)(H,23,24)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7706 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.262 g/mol	logS: -5.48506	SlogP: 3.4888	Reactive groups: 0

Topological Properties
Globularity: 0.0706155	Sterimol/B1: 2.47171	Sterimol/B2: 4.46538	Sterimol/B3: 4.77802
Sterimol/B4: 7.83593	Sterimol/L: 17.6706

Surface and Volume Properties
Accessible surface: 634.109	Positive charged surface: 316.518	Negative charged surface: 317.591	Volume: 354.25
Hydrophobic surface: 489.852	Hydrophilic surface: 144.257

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:

MMs00538573
CHEMBLOCK-ZINC03623704