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MMsINC code: MMs00690633

Type: Neutral
Formula: C₁₈H₁₈BrNO₃

SMILES:

Brc1ccc(NC(=O)C(Cc2ccccc2)C(OCC)=O)cc1

InChI:

InChI=1/C18H18BrNO3/c1-2-23-18(22)16(12-13-6-4-3-5-7-13)17(21)20-15-10-8-14(19)9-11-15/h3-11,16H,2,12H2,1H3,(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0326 kcal/mol

Physical Properties
Molecular Weight: 376.25 g/mol	logS: -4.99859	SlogP: 3.80957	Reactive groups: 0

Topological Properties
Globularity: 0.0934089	Sterimol/B1: 2.46923	Sterimol/B2: 3.40706	Sterimol/B3: 4.00991
Sterimol/B4: 8.26987	Sterimol/L: 17.9019

Surface and Volume Properties
Accessible surface: 602.062	Positive charged surface: 323.09	Negative charged surface: 278.972	Volume: 324.25
Hydrophobic surface: 537.024	Hydrophilic surface: 65.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.