MMsINC Database Search


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MMsINC code: MMs01552499

Type: Neutral
Formula: C₁₈H₁₈BrNO₄

SMILES:

Brc1cc(C(OCC(=O)N(C(C)C)c2ccccc2)=O)c(O)cc1

InChI:

InChI=1/C18H18BrNO4/c1-12(2)20(14-6-4-3-5-7-14)17(22)11-24-18(23)15-10-13(19)8-9-16(15)21/h3-10,12,21H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.113 kcal/mol

Physical Properties
Molecular Weight: 392.249 g/mol	logS: -5.03991	SlogP: 3.7531	Reactive groups: 0

Topological Properties
Globularity: 0.0297664	Sterimol/B1: 2.38304	Sterimol/B2: 2.81164	Sterimol/B3: 4.82488
Sterimol/B4: 7.88002	Sterimol/L: 16.9544

Surface and Volume Properties
Accessible surface: 602.907	Positive charged surface: 300.108	Negative charged surface: 302.799	Volume: 326.25
Hydrophobic surface: 464.041	Hydrophilic surface: 138.866

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.