MMsINC Database Search


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MMsINC code: MMs01831926

Type: Ionized
Formula: C₁₇H₁₅ClNO₆-

SMILES:

Clc1ccccc1OCC(=O)Nc1cc(OC)c(OC)cc1C(=O)[O-]

InChI:

InChI=1/C17H16ClNO6/c1-23-14-7-10(17(21)22)12(8-15(14)24-2)19-16(20)9-25-13-6-4-3-5-11(13)18/h3-8H,9H2,1-2H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4519 kcal/mol

Physical Properties
Molecular Weight: 364.761 g/mol	logS: -4.49659	SlogP: 1.7382	Reactive groups: 0

Topological Properties
Globularity: 0.026762	Sterimol/B1: 2.96733	Sterimol/B2: 3.6508	Sterimol/B3: 4.34329
Sterimol/B4: 6.95383	Sterimol/L: 18.4332

Surface and Volume Properties
Accessible surface: 615.713	Positive charged surface: 360.197	Negative charged surface: 255.515	Volume: 317.5
Hydrophobic surface: 480.653	Hydrophilic surface: 135.06

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs01831925
IBS-ZINC02322340