MMsINC Database Search


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

MMsINC code: MMs00545094

Type: Neutral
Formula: C₁₈H₁₅BrN₂O₃

SMILES:

Brc1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O

InChI:

InChI=1/C18H15BrN2O3/c19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3109 kcal/mol

Physical Properties
Molecular Weight: 387.233 g/mol	logS: -4.73651	SlogP: 3.35607	Reactive groups: 0

Topological Properties
Globularity: 0.173049	Sterimol/B1: 2.18536	Sterimol/B2: 3.45447	Sterimol/B3: 4.8794
Sterimol/B4: 9.2913	Sterimol/L: 14.1395

Surface and Volume Properties
Accessible surface: 562.142	Positive charged surface: 259.542	Negative charged surface: 299.804	Volume: 321
Hydrophobic surface: 401.556	Hydrophilic surface: 160.586

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs00545095
CHEMBLOCK-ZINC04171960