MMsINC Database Search


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MMsINC code: MMs01564611

Type: Neutral
Formula: C₁₇H₁₆BrNO₄

SMILES:

Brc1ccc(NC(=O)C(OC(=O)c2cccc(C)c2O)C)cc1

InChI:

InChI=1/C17H16BrNO4/c1-10-4-3-5-14(15(10)20)17(22)23-11(2)16(21)19-13-8-6-12(18)7-9-13/h3-9,11,20H,1-2H3,(H,19,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1641 kcal/mol

Physical Properties
Molecular Weight: 378.222 g/mol	logS: -4.97916	SlogP: 3.64712	Reactive groups: 0

Topological Properties
Globularity: 0.0529828	Sterimol/B1: 2.55589	Sterimol/B2: 3.91461	Sterimol/B3: 4.86317
Sterimol/B4: 5.00369	Sterimol/L: 19.0924

Surface and Volume Properties
Accessible surface: 597.215	Positive charged surface: 303.254	Negative charged surface: 293.961	Volume: 314
Hydrophobic surface: 483.007	Hydrophilic surface: 114.208

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.