MMsINC Database Search


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MMsINC code: MMs01510393

Type: Neutral
Formula: C₁₉H₁₈BrNO₃

SMILES:

Brc1ccc(cc1)C(NC(=O)Cc1c2c(oc1)cc(OC)cc2)C

InChI:

InChI=1/C19H18BrNO3/c1-12(13-3-5-15(20)6-4-13)21-19(22)9-14-11-24-18-10-16(23-2)7-8-17(14)18/h3-8,10-12H,9H2,1-2H3,(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5957 kcal/mol

Physical Properties
Molecular Weight: 388.261 g/mol	logS: -6.27369	SlogP: 4.71927	Reactive groups: 0

Topological Properties
Globularity: 0.0552645	Sterimol/B1: 2.06567	Sterimol/B2: 3.22034	Sterimol/B3: 4.45861
Sterimol/B4: 7.27372	Sterimol/L: 20.0521

Surface and Volume Properties
Accessible surface: 620.833	Positive charged surface: 334.467	Negative charged surface: 283.027	Volume: 333.5
Hydrophobic surface: 547.439	Hydrophilic surface: 73.394

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.