MMsINC Database Search


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MMsINC code: MMs00655538

Type: Neutral
Formula: C₁₇H₁₆BrNO₄

SMILES:

Brc1ccc(OCC(=O)Nc2cc(ccc2)C(OCC)=O)cc1

InChI:

InChI=1/C17H16BrNO4/c1-2-22-17(21)12-4-3-5-14(10-12)19-16(20)11-23-15-8-6-13(18)7-9-15/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)=84.1239 kcal/mol

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

Topological Properties
Globularity: 0.0133025	Sterimol/B1: 2.67243	Sterimol/B2: 2.69788	Sterimol/B3: 2.8025
Sterimol/B4: 7.15252	Sterimol/L: 20.5728

Surface and Volume Properties
Accessible surface: 631.633	Positive charged surface: 333.38	Negative charged surface: 298.253	Volume: 317
Hydrophobic surface: 513.25	Hydrophilic surface: 118.383

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.