MMsINC Database Search


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MMsINC code: MMs03145888

Type: Neutral
Formula: C₁₈H₁₆BrNO₂

SMILES:

Brc1ccc(cc1)C(=O)\C=C\c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C18H16BrNO2/c1-2-18(22)20-16-10-3-13(4-11-16)5-12-17(21)14-6-8-15(19)9-7-14/h3-12H,2H2,1H3,(H,20,22)/b12-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3361 kcal/mol

Physical Properties
Molecular Weight: 358.235 g/mol	logS: -5.46512	SlogP: 4.6937	Reactive groups: 1

Topological Properties
Globularity: 0.00839655	Sterimol/B1: 2.55675	Sterimol/B2: 3.18526	Sterimol/B3: 3.31716
Sterimol/B4: 7.29619	Sterimol/L: 18.8366

Surface and Volume Properties
Accessible surface: 601.202	Positive charged surface: 284.554	Negative charged surface: 316.648	Volume: 311.5
Hydrophobic surface: 500.64	Hydrophilic surface: 100.562

Pharmacophoric Properties
Hydrogen bond donors: 1	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.