MMsINC Database Search


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MMsINC code: MMs02262287

Type: Neutral
Formula: C₂₀H₂₄BrNO₆

SMILES:

Brc1cc(OC)c(OC)cc1CC(NC=O)c1ccc(OC)c(OC)c1OC

InChI:

InChI=1/C20H24BrNO6/c1-24-16-7-6-13(19(27-4)20(16)28-5)15(22-11-23)8-12-9-17(25-2)18(26-3)10-14(12)21/h6-7,9-11,15H,8H2,1-5H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.049 kcal/mol

Physical Properties
Molecular Weight: 454.317 g/mol	logS: -4.59895	SlogP: 3.61737	Reactive groups: 0

Topological Properties
Globularity: 0.0740249	Sterimol/B1: 3.00718	Sterimol/B2: 3.50198	Sterimol/B3: 4.71802
Sterimol/B4: 7.46787	Sterimol/L: 18.3379

Surface and Volume Properties
Accessible surface: 663.231	Positive charged surface: 502.755	Negative charged surface: 160.476	Volume: 389.125
Hydrophobic surface: 588.181	Hydrophilic surface: 75.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.