MMsINC Database Search


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

MMsINC code: MMs02092627

Type: Neutral
Formula: C₁₅H₁₂Cl₂O₃

SMILES:

Clc1cc(ccc1Cl)COc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C15H12Cl2O3/c1-19-15(18)11-3-5-12(6-4-11)20-9-10-2-7-13(16)14(17)8-10/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1022 kcal/mol

Physical Properties
Molecular Weight: 311.164 g/mol	logS: -5.05347	SlogP: 4.6254	Reactive groups: 0

Topological Properties
Globularity: 0.0497609	Sterimol/B1: 2.50597	Sterimol/B2: 3.72691	Sterimol/B3: 4.63324
Sterimol/B4: 4.93237	Sterimol/L: 18.3138

Surface and Volume Properties
Accessible surface: 541.323	Positive charged surface: 270.732	Negative charged surface: 270.59	Volume: 272
Hydrophobic surface: 490.905	Hydrophilic surface: 50.418

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.