MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01403455

Type: Neutral
Formula: C₁₈H₁₂Cl₃NO₂

SMILES:

Clc1nc2cc(ccc2cc1COC(=O)c1cc(Cl)cc(Cl)c1)C

InChI:

InChI=1/C18H12Cl3NO2/c1-10-2-3-11-5-13(17(21)22-16(11)4-10)9-24-18(23)12-6-14(19)8-15(20)7-12/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.035 kcal/mol

Physical Properties
Molecular Weight: 380.658 g/mol	logS: -7.1111	SlogP: 6.12682	Reactive groups: 0

Topological Properties
Globularity: 0.00480489	Sterimol/B1: 2.37545	Sterimol/B2: 2.51207	Sterimol/B3: 4.64429
Sterimol/B4: 7.57694	Sterimol/L: 18.4573

Surface and Volume Properties
Accessible surface: 607.356	Positive charged surface: 220.955	Negative charged surface: 381.09	Volume: 322.5
Hydrophobic surface: 537.223	Hydrophilic surface: 70.133

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.