MMsINC Database Search


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MMsINC code: MMs01618497

Type: Neutral
Formula: C₁₇H₁₈BrNO₃

SMILES:

Brc1ccc(OCC(=O)NC(C)c2ccccc2OC)cc1

InChI:

InChI=1/C17H18BrNO3/c1-12(15-5-3-4-6-16(15)21-2)19-17(20)11-22-14-9-7-13(18)8-10-14/h3-10,12H,11H2,1-2H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1639 kcal/mol

Physical Properties
Molecular Weight: 364.239 g/mol	logS: -4.84371	SlogP: 3.8094	Reactive groups: 0

Topological Properties
Globularity: 0.0433384	Sterimol/B1: 2.179	Sterimol/B2: 3.27736	Sterimol/B3: 5.41792
Sterimol/B4: 6.28769	Sterimol/L: 18.6453

Surface and Volume Properties
Accessible surface: 605.409	Positive charged surface: 332.849	Negative charged surface: 272.56	Volume: 313.375
Hydrophobic surface: 538.435	Hydrophilic surface: 66.974

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.