MMsINC Database Search


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

MMsINC code: MMs00201665

Type: Neutral
Formula: C₁₅H₁₄BrNO₅

SMILES:

BrCCN1C(C(C(=O)C)C(=O)C1=O)c1cc2OCOc2cc1

InChI:

InChI=1/C15H14BrNO5/c1-8(18)12-13(17(5-4-16)15(20)14(12)19)9-2-3-10-11(6-9)22-7-21-10/h2-3,6,12-13H,4-5,7H2,1H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6321 kcal/mol

Physical Properties
Molecular Weight: 368.183 g/mol	logS: -3.04903	SlogP: 1.5633	Reactive groups: 1

Topological Properties
Globularity: 0.154604	Sterimol/B1: 2.31023	Sterimol/B2: 3.49096	Sterimol/B3: 3.61872
Sterimol/B4: 10.0124	Sterimol/L: 12.8354

Surface and Volume Properties
Accessible surface: 524.148	Positive charged surface: 261.888	Negative charged surface: 262.26	Volume: 285
Hydrophobic surface: 266.808	Hydrophilic surface: 257.34

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00201666
ASINEX-ZINC00870919