MMsINC Database Search


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

MMsINC code: MMs02713777

Type: Neutral
Formula: C₁₄H₉Cl₃O₂

SMILES:

Clc1cccc(Cl)c1COc1ccc(cc1Cl)C=O

InChI:

InChI=1/C14H9Cl3O2/c15-11-2-1-3-12(16)10(11)8-19-14-5-4-9(7-18)6-13(14)17/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0297 kcal/mol

Physical Properties
Molecular Weight: 315.583 g/mol	logS: -5.41214	SlogP: 5.3047	Reactive groups: 1

Topological Properties
Globularity: 0.0847786	Sterimol/B1: 3.91105	Sterimol/B2: 4.73484	Sterimol/B3: 4.7553
Sterimol/B4: 4.75777	Sterimol/L: 15.4967

Surface and Volume Properties
Accessible surface: 503.208	Positive charged surface: 189.718	Negative charged surface: 313.491	Volume: 257.625
Hydrophobic surface: 436.758	Hydrophilic surface: 66.45

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.