MMsINC Database Search


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

MMsINC code: MMs01762215

Type: Neutral
Formula: C₁₇H₁₁Cl₃O₃

SMILES:

Clc1cccc(Cl)c1COc1cc2OC(=O)C=C(c2cc1Cl)C

InChI:

InChI=1/C17H11Cl3O3/c1-9-5-17(21)23-15-7-16(14(20)6-10(9)15)22-8-11-12(18)3-2-4-13(11)19/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0748 kcal/mol

Physical Properties
Molecular Weight: 369.631 g/mol	logS: -7.12255	SlogP: 5.8145	Reactive groups: 0

Topological Properties
Globularity: 0.0574258	Sterimol/B1: 3.89626	Sterimol/B2: 4.74298	Sterimol/B3: 4.74777
Sterimol/B4: 6.45062	Sterimol/L: 16.4568

Surface and Volume Properties
Accessible surface: 560.086	Positive charged surface: 212.287	Negative charged surface: 347.798	Volume: 302.25
Hydrophobic surface: 489.772	Hydrophilic surface: 70.314

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.