MMsINC Database Search


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MMsINC code: MMs01436094

Type: Neutral
Formula: C₁₈H₁₈BrNO₄

SMILES:

Brc1ccc(cc1)COC(=O)CNC(=O)c1ccccc1OCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3287 kcal/mol

Physical Properties
Molecular Weight: 392.249 g/mol	logS: -5.17506	SlogP: 3.5874	Reactive groups: 1

Topological Properties
Globularity: 0.0278885	Sterimol/B1: 1.969	Sterimol/B2: 3.61744	Sterimol/B3: 3.61915
Sterimol/B4: 8.76981	Sterimol/L: 19.7416

Surface and Volume Properties
Accessible surface: 650.68	Positive charged surface: 356.51	Negative charged surface: 294.17	Volume: 333.875
Hydrophobic surface: 537.008	Hydrophilic surface: 113.672

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.