MMsINC Database Search


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MMsINC code: MMs01825221

Type: Neutral
Formula: C₁₈H₂₀BrNO₅

SMILES:

Brc1cc(OC)c(OC)cc1C(NC=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H20BrNO5/c1-22-14-6-5-11(7-15(14)23-2)18(20-10-21)12-8-16(24-3)17(25-4)9-13(12)19/h5-10,18H,1-4H3,(H,20,21)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.055 kcal/mol

Physical Properties
Molecular Weight: 410.264 g/mol	logS: -4.4871	SlogP: 3.4144	Reactive groups: 0

Topological Properties
Globularity: 0.275773	Sterimol/B1: 2.15926	Sterimol/B2: 3.43792	Sterimol/B3: 6.87739
Sterimol/B4: 8.10586	Sterimol/L: 14.2639

Surface and Volume Properties
Accessible surface: 602.65	Positive charged surface: 446.184	Negative charged surface: 156.466	Volume: 344.25
Hydrophobic surface: 501.705	Hydrophilic surface: 100.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.