MMsINC Database Search


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

MMsINC code: MMs00648280

Type: Neutral
Formula: C₁₇H₉Cl₃O₄

SMILES:

Clc1cc(Cl)ccc1C(Oc1cc2OC(=O)C=C(c2cc1Cl)C)=O

InChI:

InChI=1/C17H9Cl3O4/c1-8-4-16(21)23-14-7-15(13(20)6-11(8)14)24-17(22)10-3-2-9(18)5-12(10)19/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8098 kcal/mol

Physical Properties
Molecular Weight: 383.614 g/mol	logS: -7.41833	SlogP: 5.1883	Reactive groups: 0

Topological Properties
Globularity: 0.0563936	Sterimol/B1: 2.97837	Sterimol/B2: 3.65599	Sterimol/B3: 4.88673
Sterimol/B4: 6.48554	Sterimol/L: 17.5632

Surface and Volume Properties
Accessible surface: 571.257	Positive charged surface: 209.392	Negative charged surface: 361.864	Volume: 303.875
Hydrophobic surface: 486.047	Hydrophilic surface: 85.21

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.