MMsINC Database Search


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MMsINC code: MMs01618302

Type: Neutral
Formula: C₁₈H₂₀BrNO₄

SMILES:

Brc1ccc(OCC(=O)N(Cc2cccc(OC)c2OC)C)cc1

InChI:

InChI=1/C18H20BrNO4/c1-20(11-13-5-4-6-16(22-2)18(13)23-3)17(21)12-24-15-9-7-14(19)8-10-15/h4-10H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.259 kcal/mol

Physical Properties
Molecular Weight: 394.265 g/mol	logS: -4.46089	SlogP: 3.7701	Reactive groups: 0

Topological Properties
Globularity: 0.123383	Sterimol/B1: 2.26376	Sterimol/B2: 3.68024	Sterimol/B3: 4.70846
Sterimol/B4: 8.31884	Sterimol/L: 17.437

Surface and Volume Properties
Accessible surface: 617.018	Positive charged surface: 398.287	Negative charged surface: 218.732	Volume: 340.375
Hydrophobic surface: 578.355	Hydrophilic surface: 38.663

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.