MMsINC Database Search


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MMsINC code: MMs01246418

Type: Neutral
Formula: C₁₇H₁₆BrNO₄

SMILES:

Brc1cc(ccc1)C(OCC(=O)Nc1ccc(OCC)cc1)=O

InChI:

InChI=1/C17H16BrNO4/c1-2-22-15-8-6-14(7-9-15)19-16(20)11-23-17(21)12-4-3-5-13(18)10-12/h3-10H,2,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2801 kcal/mol

Physical Properties
Molecular Weight: 378.222 g/mol	logS: -5.23102	SlogP: 3.6433	Reactive groups: 0

Topological Properties
Globularity: 0.0117779	Sterimol/B1: 2.67851	Sterimol/B2: 3.11111	Sterimol/B3: 4.86817
Sterimol/B4: 5.25018	Sterimol/L: 20.3744

Surface and Volume Properties
Accessible surface: 618.751	Positive charged surface: 327.645	Negative charged surface: 291.106	Volume: 315.625
Hydrophobic surface: 501.945	Hydrophilic surface: 116.806

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.