MMsINC Database Search


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MMsINC code: MMs01275172

Type: Ionized
Formula: C₁₈H₁₂Cl₂NO₂-

SMILES:

Clc1ccccc1-c1c2cc(Cl)ccc2nc(C)c1CC(=O)[O-]

InChI:

InChI=1/C18H13Cl2NO2/c1-10-13(9-17(22)23)18(12-4-2-3-5-15(12)20)14-8-11(19)6-7-16(14)21-10/h2-8H,9H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.903 kcal/mol

Physical Properties
Molecular Weight: 345.205 g/mol	logS: -6.47309	SlogP: 3.80939	Reactive groups: 0

Topological Properties
Globularity: 0.163794	Sterimol/B1: 3.65063	Sterimol/B2: 4.13984	Sterimol/B3: 4.51731
Sterimol/B4: 9.85533	Sterimol/L: 12.4886

Surface and Volume Properties
Accessible surface: 527.463	Positive charged surface: 220.087	Negative charged surface: 305.014	Volume: 301.375
Hydrophobic surface: 443.082	Hydrophilic surface: 84.381

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs01275171
ENAMINE-ZINC02650678