MMsINC Database Search


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

MMsINC code: MMs00257359

Type: Neutral
Formula: C₁₉H₂₀BrNO₄

SMILES:

Brc1ccc(OCC(=O)Nc2ccc(cc2)C(OCCCC)=O)cc1

InChI:

InChI=1/C19H20BrNO4/c1-2-3-12-24-19(23)14-4-8-16(9-5-14)21-18(22)13-25-17-10-6-15(20)7-11-17/h4-11H,2-3,12-13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4886 kcal/mol

Physical Properties
Molecular Weight: 406.276 g/mol	logS: -5.94801	SlogP: 4.4235	Reactive groups: 0

Topological Properties
Globularity: 0.0106301	Sterimol/B1: 2.48093	Sterimol/B2: 2.8769	Sterimol/B3: 3.35624
Sterimol/B4: 4.82173	Sterimol/L: 24.9728

Surface and Volume Properties
Accessible surface: 683.295	Positive charged surface: 381.012	Negative charged surface: 302.283	Volume: 350.5
Hydrophobic surface: 566.475	Hydrophilic surface: 116.82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.