MMsINC Database Search


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MMsINC code: MMs00742587

Type: Ionized
Formula: C₁₅H₁₀Cl₂NO₄-

SMILES:

Clc1ccccc1OCC(=O)Nc1cc(Cl)ccc1C(=O)[O-]

InChI:

InChI=1/C15H11Cl2NO4/c16-9-5-6-10(15(20)21)12(7-9)18-14(19)8-22-13-4-2-1-3-11(13)17/h1-7H,8H2,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1776 kcal/mol

Physical Properties
Molecular Weight: 339.154 g/mol	logS: -5.13012	SlogP: 2.3744	Reactive groups: 0

Topological Properties
Globularity: 0.0303315	Sterimol/B1: 2.79867	Sterimol/B2: 3.50463	Sterimol/B3: 3.97008
Sterimol/B4: 6.23448	Sterimol/L: 16.2965

Surface and Volume Properties
Accessible surface: 545.319	Positive charged surface: 209.838	Negative charged surface: 335.481	Volume: 279.25
Hydrophobic surface: 426.817	Hydrophilic surface: 118.502

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

MMs00742586
CHEMBRIDGE-ZINC02937126