MMsINC Database Search


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

MMsINC code: MMs01231001

Type: Neutral
Formula: C₈H₆Cl₂O₃

SMILES:

Clc1cc(Cl)cc(C(O)=O)c1OC

InChI:

InChI=1/C8H6Cl2O3/c1-13-7-5(8(11)12)2-4(9)3-6(7)10/h2-3H,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.705 kcal/mol

Physical Properties
Molecular Weight: 221.039 g/mol	logS: -2.87324	SlogP: 2.7002	Reactive groups: 0

Topological Properties
Globularity: 0.0551117	Sterimol/B1: 2.20996	Sterimol/B2: 3.08296	Sterimol/B3: 4.0765
Sterimol/B4: 6.26952	Sterimol/L: 10.9593

Surface and Volume Properties
Accessible surface: 369.102	Positive charged surface: 168.417	Negative charged surface: 200.685	Volume: 172.625
Hydrophobic surface: 278.179	Hydrophilic surface: 90.923

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01231002
ENAMINE-ZINC00457799