MMsINC Database Search


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

MMsINC code: MMs00754886

Type: Neutral
Formula: C₁₈H₁₅BrN₂O₃

SMILES:

Brc1ccc(nc1)N1C(C(C(=O)C)=C(O)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C18H15BrN2O3/c1-10-3-5-12(6-4-10)16-15(11(2)22)17(23)18(24)21(16)14-8-7-13(19)9-20-14/h3-9,16,23H,1-2H3/t16-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0426 kcal/mol

Physical Properties
Molecular Weight: 387.233 g/mol	logS: -4.54335	SlogP: 3.73702	Reactive groups: 1

Topological Properties
Globularity: 0.176188	Sterimol/B1: 2.02605	Sterimol/B2: 3.00774	Sterimol/B3: 4.65821
Sterimol/B4: 9.82675	Sterimol/L: 15.2258

Surface and Volume Properties
Accessible surface: 571.633	Positive charged surface: 301.104	Negative charged surface: 270.529	Volume: 319.625
Hydrophobic surface: 458.611	Hydrophilic surface: 113.022

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00754889
CHEMBRIDGE-ZINC03859507