MMsINC Database Search


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

MMsINC code: MMs00609579

Type: Neutral
Formula: C₁₄H₁₀BrClO₃

SMILES:

Brc1cc(ccc1OC)C(Oc1ccc(Cl)cc1)=O

InChI:

InChI=1/C14H10BrClO3/c1-18-13-7-2-9(8-12(13)15)14(17)19-11-5-3-10(16)4-6-11/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6471 kcal/mol

Physical Properties
Molecular Weight: 341.588 g/mol	logS: -5.374	SlogP: 4.3303	Reactive groups: 0

Topological Properties
Globularity: 0.0464566	Sterimol/B1: 3.11818	Sterimol/B2: 3.12317	Sterimol/B3: 3.59652
Sterimol/B4: 5.61518	Sterimol/L: 17.5107

Surface and Volume Properties
Accessible surface: 530.328	Positive charged surface: 236.195	Negative charged surface: 294.134	Volume: 266
Hydrophobic surface: 496.147	Hydrophilic surface: 34.181

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.