MMsINC Database Search


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

MMsINC code: MMs02104254

Type: Ionized
Formula: C₁₆H₁₁BrClO₃-

SMILES:

Brc1cc(ccc1)C(CC(=O)c1ccc(Cl)cc1)C(=O)[O-]

InChI:

InChI=1/C16H12BrClO3/c17-12-3-1-2-11(8-12)14(16(20)21)9-15(19)10-4-6-13(18)7-5-10/h1-8,14H,9H2,(H,20,21)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2748 kcal/mol

Physical Properties
Molecular Weight: 366.618 g/mol	logS: -5.35661	SlogP: 3.209	Reactive groups: 0

Topological Properties
Globularity: 0.0740537	Sterimol/B1: 2.11702	Sterimol/B2: 4.03953	Sterimol/B3: 4.89393
Sterimol/B4: 5.48051	Sterimol/L: 15.9628

Surface and Volume Properties
Accessible surface: 546.783	Positive charged surface: 187.418	Negative charged surface: 359.365	Volume: 289.375
Hydrophobic surface: 447.751	Hydrophilic surface: 99.032

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs02104253
KEYORGANICS-ZINC01397658