MMsINC Database Search


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MMsINC code: MMs00698098

Type: Neutral
Formula: C₁₉H₁₄BrNO₄

SMILES:

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

InChI:

InChI=1/C19H14BrNO4/c1-2-23-19(22)17-13-10-16(24-9-8-21)14(20)11-15(13)25-18(17)12-6-4-3-5-7-12/h3-7,10-11H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3991 kcal/mol

Physical Properties
Molecular Weight: 400.228 g/mol	logS: -7.45247	SlogP: 4.94138	Reactive groups: 0

Topological Properties
Globularity: 0.0395052	Sterimol/B1: 2.10379	Sterimol/B2: 2.49624	Sterimol/B3: 4.6746
Sterimol/B4: 10.0426	Sterimol/L: 17.2643

Surface and Volume Properties
Accessible surface: 620.141	Positive charged surface: 307.552	Negative charged surface: 307.17	Volume: 329.125
Hydrophobic surface: 463.791	Hydrophilic surface: 156.35

Pharmacophoric Properties
Hydrogen bond donors: 0	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.