MMsINC Database Search


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MMsINC code: MMs02784427

Type: Neutral
Formula: C₁₇H₁₈BrNO₃

SMILES:

Brc1ccc(cc1)C(=O)NC(C)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H18BrNO3/c1-11(13-6-9-15(21-2)16(10-13)22-3)19-17(20)12-4-7-14(18)8-5-12/h4-11H,1-3H3,(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7632 kcal/mol

Physical Properties
Molecular Weight: 364.239 g/mol	logS: -4.81727	SlogP: 4.0528	Reactive groups: 0

Topological Properties
Globularity: 0.0805381	Sterimol/B1: 2.10978	Sterimol/B2: 2.67742	Sterimol/B3: 5.74253
Sterimol/B4: 6.803	Sterimol/L: 16.541

Surface and Volume Properties
Accessible surface: 592.134	Positive charged surface: 346.309	Negative charged surface: 245.826	Volume: 310.5
Hydrophobic surface: 520.801	Hydrophilic surface: 71.333

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.