MMsINC Database Search


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

MMsINC code: MMs02229751

Type: Neutral
Formula: C₁₈H₁₂Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1COc1c2cc(O)c(cc2ccc1)C(O)=O

InChI:

InChI=1/C18H12Cl2O4/c19-12-5-4-11(15(20)7-12)9-24-17-3-1-2-10-6-14(18(22)23)16(21)8-13(10)17/h1-8,21H,9H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4661 kcal/mol

Physical Properties
Molecular Weight: 363.196 g/mol	logS: -6.15707	SlogP: 5.3958	Reactive groups: 0

Topological Properties
Globularity: 0.00425707	Sterimol/B1: 2.36058	Sterimol/B2: 2.38914	Sterimol/B3: 2.5642
Sterimol/B4: 7.94127	Sterimol/L: 17.382

Surface and Volume Properties
Accessible surface: 570.459	Positive charged surface: 238.871	Negative charged surface: 320.517	Volume: 305.125
Hydrophobic surface: 433.892	Hydrophilic surface: 136.567

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02229752
NCID-ZINC01569060