MMsINC Database Search


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

MMsINC code: MMs00643468

Type: Neutral
Formula: C₁₇H₁₆BrNO₄

SMILES:

Brc1ccc(OCC(=O)NC(Cc2ccccc2)C(O)=O)cc1

InChI:

InChI=1/C17H16BrNO4/c18-13-6-8-14(9-7-13)23-11-16(20)19-15(17(21)22)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,19,20)(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0118 kcal/mol

Physical Properties
Molecular Weight: 378.222 g/mol	logS: -4.52343	SlogP: 2.63997	Reactive groups: 0

Topological Properties
Globularity: 0.0855818	Sterimol/B1: 2.52644	Sterimol/B2: 3.35129	Sterimol/B3: 3.96132
Sterimol/B4: 9.27293	Sterimol/L: 16.3687

Surface and Volume Properties
Accessible surface: 602.576	Positive charged surface: 285.678	Negative charged surface: 316.898	Volume: 313.25
Hydrophobic surface: 473.969	Hydrophilic surface: 128.607

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00643469
CHEMBRIDGE-ZINC00754458