MMsINC Database Search


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MMsINC code: MMs01552531

Type: Neutral
Formula: C₁₇H₁₆BrNO₄

SMILES:

Brc1cc(C(OCC(=O)NC(C)c2ccccc2)=O)c(O)cc1

InChI:

InChI=1/C17H16BrNO4/c1-11(12-5-3-2-4-6-12)19-16(21)10-23-17(22)14-9-13(18)7-8-15(14)20/h2-9,11,20H,10H2,1H3,(H,19,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.393 kcal/mol

Physical Properties
Molecular Weight: 378.222 g/mol	logS: -4.76273	SlogP: 3.2844	Reactive groups: 0

Topological Properties
Globularity: 0.0387549	Sterimol/B1: 2.1495	Sterimol/B2: 4.25994	Sterimol/B3: 5.25688
Sterimol/B4: 5.66855	Sterimol/L: 18.22

Surface and Volume Properties
Accessible surface: 614.276	Positive charged surface: 307.878	Negative charged surface: 306.399	Volume: 313
Hydrophobic surface: 477.423	Hydrophilic surface: 136.853

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.