MMsINC Database Search


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MMsINC code: MMs02723887

Type: Neutral
Formula: C₁₈H₂₀BrNO₄

SMILES:

Brc1cc(OC)c(OC)cc1C(NC(=O)c1ccc(OC)cc1)C

InChI:

InChI=1/C18H20BrNO4/c1-11(14-9-16(23-3)17(24-4)10-15(14)19)20-18(21)12-5-7-13(22-2)8-6-12/h5-11H,1-4H3,(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.945 kcal/mol

Physical Properties
Molecular Weight: 394.265 g/mol	logS: -4.86765	SlogP: 4.0614	Reactive groups: 0

Topological Properties
Globularity: 0.0495342	Sterimol/B1: 2.25772	Sterimol/B2: 2.77402	Sterimol/B3: 5.05454
Sterimol/B4: 8.13974	Sterimol/L: 17.4618

Surface and Volume Properties
Accessible surface: 611.616	Positive charged surface: 389.103	Negative charged surface: 222.513	Volume: 337.75
Hydrophobic surface: 530.49	Hydrophilic surface: 81.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.