MMsINC Database Search


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MMsINC code: MMs02250478

Type: Neutral
Formula: C₉H₉Cl₃N₂O

SMILES:

Clc1ccc(Cl)cc1NC(=O)NCCCl

InChI:

InChI=1/C9H9Cl3N2O/c10-3-4-13-9(15)14-8-5-6(11)1-2-7(8)12/h1-2,5H,3-4H2,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9422 kcal/mol

Physical Properties
Molecular Weight: 267.543 g/mol	logS: -3.66205	SlogP: 3.3537	Reactive groups: 1

Topological Properties
Globularity: 0.0188594	Sterimol/B1: 2.69509	Sterimol/B2: 2.71208	Sterimol/B3: 4.64918
Sterimol/B4: 5.52698	Sterimol/L: 14.5744

Surface and Volume Properties
Accessible surface: 457.501	Positive charged surface: 186.49	Negative charged surface: 271.011	Volume: 214.5
Hydrophobic surface: 326.196	Hydrophilic surface: 131.305

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