MMsINC Database Search


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MMsINC code: MMs01393067

Type: Neutral
Formula: C₁₇H₁₈BrNO₃

SMILES:

Brc1cc(OCC(=O)NC(C)c2ccccc2OC)ccc1

InChI:

InChI=1/C17H18BrNO3/c1-12(15-8-3-4-9-16(15)21-2)19-17(20)11-22-14-7-5-6-13(18)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)=78.7829 kcal/mol

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

Topological Properties
Globularity: 0.0438505	Sterimol/B1: 2.17487	Sterimol/B2: 3.2801	Sterimol/B3: 5.40974
Sterimol/B4: 6.40884	Sterimol/L: 17.2114

Surface and Volume Properties
Accessible surface: 603.409	Positive charged surface: 333.148	Negative charged surface: 270.261	Volume: 312.125
Hydrophobic surface: 534.58	Hydrophilic surface: 68.829

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.