MMsINC Database Search


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MMsINC code: MMs01450385

Type: Neutral
Formula: C₉H₇Cl₃N₂O₃

SMILES:

Clc1cc(Cl)c(Cl)cc1OCC(=O)NC(=O)N

InChI:

InChI=1/C9H7Cl3N2O3/c10-4-1-6(12)7(2-5(4)11)17-3-8(15)14-9(13)16/h1-2H,3H2,(H3,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8846 kcal/mol

Physical Properties
Molecular Weight: 297.525 g/mol	logS: -4.14522	SlogP: 2.2205	Reactive groups: 0

Topological Properties
Globularity: 0.00524056	Sterimol/B1: 2.37488	Sterimol/B2: 2.37523	Sterimol/B3: 4.16654
Sterimol/B4: 6.02752	Sterimol/L: 15.6126

Surface and Volume Properties
Accessible surface: 469.837	Positive charged surface: 189.517	Negative charged surface: 280.32	Volume: 221.875
Hydrophobic surface: 297.26	Hydrophilic surface: 172.577

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.