MMsINC Database Search


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MMsINC code: MMs00142057

Type: Neutral
Formula: C₁₉H₁₆BrNO₅

SMILES:

Brc1cc2oc(-c3ccccc3)c(c2cc1OCC(=O)N)C(OCC)=O

InChI:

InChI=1/C19H16BrNO5/c1-2-24-19(23)17-12-8-15(25-10-16(21)22)13(20)9-14(12)26-18(17)11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H2,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4475 kcal/mol

Physical Properties
Molecular Weight: 418.243 g/mol	logS: -7.35366	SlogP: 3.9031	Reactive groups: 0

Topological Properties
Globularity: 0.0325818	Sterimol/B1: 2.08206	Sterimol/B2: 2.52223	Sterimol/B3: 4.71531
Sterimol/B4: 10.6612	Sterimol/L: 17.1832

Surface and Volume Properties
Accessible surface: 635.182	Positive charged surface: 335.265	Negative charged surface: 294.163	Volume: 340
Hydrophobic surface: 460.685	Hydrophilic surface: 174.497

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

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Ions/Tautomers related molecules: no related molecules available.