MMsINC Database Search


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MMsINC code: MMs00663256

Type: Neutral
Formula: C₁₈H₂₀BrNO₃

SMILES:

Brc1ccc(OC(C(=O)NCCc2ccc(OC)cc2)C)cc1

InChI:

InChI=1/C18H20BrNO3/c1-13(23-17-9-5-15(19)6-10-17)18(21)20-12-11-14-3-7-16(22-2)8-4-14/h3-10,13H,11-12H2,1-2H3,(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7309 kcal/mol

Physical Properties
Molecular Weight: 378.266 g/mol	logS: -4.90518	SlogP: 3.58387	Reactive groups: 0

Topological Properties
Globularity: 0.0383958	Sterimol/B1: 2.03963	Sterimol/B2: 3.3055	Sterimol/B3: 3.97532
Sterimol/B4: 5.77587	Sterimol/L: 21.7478

Surface and Volume Properties
Accessible surface: 631.71	Positive charged surface: 356.057	Negative charged surface: 275.653	Volume: 330.875
Hydrophobic surface: 551.892	Hydrophilic surface: 79.818

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.