MMsINC Database Search


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

MMsINC code: MMs02705445

Type: Neutral
Formula: C₁₆H₁₀Cl₂O₄

SMILES:

Clc1c(cccc1Cl)-c1oc(cc1)COC(=O)c1occc1

InChI:

InChI=1/C16H10Cl2O4/c17-12-4-1-3-11(15(12)18)13-7-6-10(22-13)9-21-16(19)14-5-2-8-20-14/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5804 kcal/mol

Physical Properties
Molecular Weight: 337.158 g/mol	logS: -6.90141	SlogP: 5.4698	Reactive groups: 0

Topological Properties
Globularity: 0.0762253	Sterimol/B1: 2.33757	Sterimol/B2: 4.02508	Sterimol/B3: 5.04484
Sterimol/B4: 5.6447	Sterimol/L: 17.052

Surface and Volume Properties
Accessible surface: 564.531	Positive charged surface: 238.403	Negative charged surface: 326.128	Volume: 281.75
Hydrophobic surface: 493.205	Hydrophilic surface: 71.326

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.