MMsINC Database Search


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MMsINC code: MMs03067183

Type: Neutral
Formula: C₁₉H₁₈BrNO₃

SMILES:

Brc1cc(-c2[nH]c3c(cc(cc3C)C)c2CC(O)=O)c(OC)cc1

InChI:

InChI=1/C19H18BrNO3/c1-10-6-11(2)18-13(7-10)14(9-17(22)23)19(21-18)15-8-12(20)4-5-16(15)24-3/h4-8,21H,9H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0873 kcal/mol

Physical Properties
Molecular Weight: 388.261 g/mol	logS: -5.87599	SlogP: 4.84991	Reactive groups: 0

Topological Properties
Globularity: 0.123824	Sterimol/B1: 4.04293	Sterimol/B2: 4.17641	Sterimol/B3: 4.48842
Sterimol/B4: 7.27579	Sterimol/L: 14.697

Surface and Volume Properties
Accessible surface: 586.426	Positive charged surface: 326.303	Negative charged surface: 256.184	Volume: 331.75
Hydrophobic surface: 503.584	Hydrophilic surface: 82.842

Pharmacophoric Properties
Hydrogen bond donors: 3	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.