MMsINC Database Search


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MMsINC code: MMs01552508

Type: Neutral
Formula: C₁₆H₁₃BrClNO₄

SMILES:

Brc1cc(C(OCC(=O)NCc2ccc(Cl)cc2)=O)c(O)cc1

InChI:

InChI=1/C16H13BrClNO4/c17-11-3-6-14(20)13(7-11)16(22)23-9-15(21)19-8-10-1-4-12(18)5-2-10/h1-7,20H,8-9H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9632 kcal/mol

Physical Properties
Molecular Weight: 398.64 g/mol	logS: -5.16981	SlogP: 3.5477	Reactive groups: 0

Topological Properties
Globularity: 0.0328112	Sterimol/B1: 2.46658	Sterimol/B2: 4.63293	Sterimol/B3: 4.81997
Sterimol/B4: 5.25979	Sterimol/L: 19.6924

Surface and Volume Properties
Accessible surface: 614.704	Positive charged surface: 281.992	Negative charged surface: 332.712	Volume: 313.5
Hydrophobic surface: 481.998	Hydrophilic surface: 132.706

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.