MMsINC Database Search


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MMsINC code: MMs01450416

Type: Neutral
Formula: C₁₀H₉Cl₃N₂O₃

SMILES:

Clc1cc(Cl)c(Cl)cc1OC(C(=O)NC(=O)N)C

InChI:

InChI=1/C10H9Cl3N2O3/c1-4(9(16)15-10(14)17)18-8-3-6(12)5(11)2-7(8)13/h2-4H,1H3,(H3,14,15,16,17)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4361 kcal/mol

Physical Properties
Molecular Weight: 311.552 g/mol	logS: -4.47243	SlogP: 2.609	Reactive groups: 0

Topological Properties
Globularity: 0.0620524	Sterimol/B1: 2.32788	Sterimol/B2: 4.0199	Sterimol/B3: 4.47607
Sterimol/B4: 6.04474	Sterimol/L: 15.4025

Surface and Volume Properties
Accessible surface: 489.878	Positive charged surface: 196.255	Negative charged surface: 293.623	Volume: 236.25
Hydrophobic surface: 310.903	Hydrophilic surface: 178.975

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