MMsINC Database Search


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MMsINC code: MMs01866812

Type: Neutral
Formula: C₁₉H₁₆BrNO₄

SMILES:

Brc1ccc(cc1)C=1C(=O)c2c(OC=1C)cc(OC(=O)N(C)C)cc2

InChI:

InChI=1/C19H16BrNO4/c1-11-17(12-4-6-13(20)7-5-12)18(22)15-9-8-14(10-16(15)24-11)25-19(23)21(2)3/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9404 kcal/mol

Physical Properties
Molecular Weight: 402.244 g/mol	logS: -5.73722	SlogP: 4.5158	Reactive groups: 1

Topological Properties
Globularity: 0.0423	Sterimol/B1: 2.16393	Sterimol/B2: 2.30736	Sterimol/B3: 4.35915
Sterimol/B4: 6.78972	Sterimol/L: 19.5812

Surface and Volume Properties
Accessible surface: 623.613	Positive charged surface: 357.606	Negative charged surface: 266.007	Volume: 335.25
Hydrophobic surface: 560.58	Hydrophilic surface: 63.033

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.