MMsINC Database Search


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MMsINC code: MMs01388037

Type: Neutral
Formula: C₂₀H₁₆BrNO₄

SMILES:

Brc1ccc(NC(=O)COC(=O)c2cc3c(cc2O)cccc3)cc1C

InChI:

InChI=1/C20H16BrNO4/c1-12-8-15(6-7-17(12)21)22-19(24)11-26-20(25)16-9-13-4-2-3-5-14(13)10-18(16)23/h2-10,23H,11H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.275 kcal/mol

Physical Properties
Molecular Weight: 414.255 g/mol	logS: -6.52983	SlogP: 4.41182	Reactive groups: 0

Topological Properties
Globularity: 0.0146429	Sterimol/B1: 2.25087	Sterimol/B2: 3.96468	Sterimol/B3: 5.00354
Sterimol/B4: 5.41034	Sterimol/L: 19.1674

Surface and Volume Properties
Accessible surface: 640.504	Positive charged surface: 324.657	Negative charged surface: 305.02	Volume: 344.125
Hydrophobic surface: 518.496	Hydrophilic surface: 122.008

Pharmacophoric Properties
Hydrogen bond donors: 2	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.