MMsINC Database Search


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MMsINC code: MMs01467609

Type: Neutral
Formula: C₁₈H₁₈BrNO₄

SMILES:

Brc1ccc(OCC(OCC(=O)NCc2ccc(cc2)C)=O)cc1

InChI:

InChI=1/C18H18BrNO4/c1-13-2-4-14(5-3-13)10-20-17(21)11-24-18(22)12-23-16-8-6-15(19)7-9-16/h2-9H,10-12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1635 kcal/mol

Physical Properties
Molecular Weight: 392.249 g/mol	logS: -5.34821	SlogP: 3.26232	Reactive groups: 1

Topological Properties
Globularity: 0.0204613	Sterimol/B1: 3.01551	Sterimol/B2: 3.61712	Sterimol/B3: 3.61839
Sterimol/B4: 4.7597	Sterimol/L: 23.5711

Surface and Volume Properties
Accessible surface: 664.544	Positive charged surface: 352.45	Negative charged surface: 312.094	Volume: 334.5
Hydrophobic surface: 553.769	Hydrophilic surface: 110.775

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.