MMsINC Database Search


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MMsINC code: MMs02874352

Type: Neutral
Formula: C₁₇H₁₆BrNO₂

SMILES:

Brc1ccc(cc1)C(=O)CC(Nc1ccc(O)cc1C)=C

InChI:

InChI=1/C17H16BrNO2/c1-11-9-15(20)7-8-16(11)19-12(2)10-17(21)13-3-5-14(18)6-4-13/h3-9,19-20H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3933 kcal/mol

Physical Properties
Molecular Weight: 346.224 g/mol	logS: -4.6132	SlogP: 4.66172	Reactive groups: 1

Topological Properties
Globularity: 0.15289	Sterimol/B1: 2.36148	Sterimol/B2: 3.12476	Sterimol/B3: 6.2042
Sterimol/B4: 6.32232	Sterimol/L: 15.6386

Surface and Volume Properties
Accessible surface: 559.407	Positive charged surface: 271.574	Negative charged surface: 287.833	Volume: 299.75
Hydrophobic surface: 442.193	Hydrophilic surface: 117.214

Pharmacophoric Properties
Hydrogen bond donors: 2	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.