MMsINC Database Search


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MMsINC code: MMs01310437

Type: Neutral
Formula: C₂₃H₁₈BrNO₅

SMILES:

Brc1ccc(NC(=O)COC(=O)c2ccc(cc2)-c2ccc(OC(=O)C)cc2)cc1

InChI:

InChI=1/C23H18BrNO5/c1-15(26)30-21-12-6-17(7-13-21)16-2-4-18(5-3-16)23(28)29-14-22(27)25-20-10-8-19(24)9-11-20/h2-13H,14H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.355 kcal/mol

Physical Properties
Molecular Weight: 468.303 g/mol	logS: -7.63333	SlogP: 4.8369	Reactive groups: 0

Topological Properties
Globularity: 0.00891786	Sterimol/B1: 2.70709	Sterimol/B2: 3.35423	Sterimol/B3: 4.18388
Sterimol/B4: 6.9046	Sterimol/L: 24.2174

Surface and Volume Properties
Accessible surface: 732.836	Positive charged surface: 345.369	Negative charged surface: 376.897	Volume: 393
Hydrophobic surface: 606.614	Hydrophilic surface: 126.222

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: 0

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Ions/Tautomers related molecules: no related molecules available.