MMsINC Database Search


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MMsINC code: MMs00256330

Type: Neutral
Formula: C₁₈H₁₈BrNO₄

SMILES:

Brc1ccc(OCC(=O)NC(Cc2ccccc2)C(OC)=O)cc1

InChI:

InChI=1/C18H18BrNO4/c1-23-18(22)16(11-13-5-3-2-4-6-13)20-17(21)12-24-15-9-7-14(19)8-10-15/h2-10,16H,11-12H2,1H3,(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5636 kcal/mol

Physical Properties
Molecular Weight: 392.249 g/mol	logS: -4.93576	SlogP: 2.72837	Reactive groups: 0

Topological Properties
Globularity: 0.0825608	Sterimol/B1: 2.06809	Sterimol/B2: 3.4628	Sterimol/B3: 3.8983
Sterimol/B4: 10.8947	Sterimol/L: 16.7744

Surface and Volume Properties
Accessible surface: 640.015	Positive charged surface: 341.487	Negative charged surface: 298.528	Volume: 335.375
Hydrophobic surface: 564.195	Hydrophilic surface: 75.82

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