MMsINC Database Search


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

MMsINC code: MMs03256568

Type: Neutral
Formula: C₁₆H₁₅Br₂NO₂

SMILES:

Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)COC

InChI:

InChI=1/C16H15Br2NO2/c1-21-9-12(20)8-19-15-4-2-10(17)6-13(15)14-7-11(18)3-5-16(14)19/h2-7,12,20H,8-9H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5453 kcal/mol

Physical Properties
Molecular Weight: 413.109 g/mol	logS: -5.53635	SlogP: 4.5932	Reactive groups: 0

Topological Properties
Globularity: 0.0483197	Sterimol/B1: 2.41342	Sterimol/B2: 3.73975	Sterimol/B3: 6.49766
Sterimol/B4: 6.5045	Sterimol/L: 14.3966

Surface and Volume Properties
Accessible surface: 570.694	Positive charged surface: 260.082	Negative charged surface: 298.305	Volume: 312.625
Hydrophobic surface: 531.716	Hydrophilic surface: 38.978

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

Ions/Tautomers related molecules: no related molecules available.