MMsINC Database Search


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MMsINC code: MMs01369836

Type: Neutral
Formula: C₁₈H₁₆BrNO₄

SMILES:

Brc1ccc(OCC(=O)N2Cc3c(CC2C(O)=O)cccc3)cc1

InChI:

InChI=1/C18H16BrNO4/c19-14-5-7-15(8-6-14)24-11-17(21)20-10-13-4-2-1-3-12(13)9-16(20)18(22)23/h1-8,16H,9-11H2,(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.754 kcal/mol

Physical Properties
Molecular Weight: 390.233 g/mol	logS: -4.53984	SlogP: 3.13237	Reactive groups: 0

Topological Properties
Globularity: 0.0499008	Sterimol/B1: 2.1419	Sterimol/B2: 3.3795	Sterimol/B3: 4.52779
Sterimol/B4: 7.89153	Sterimol/L: 16.8332

Surface and Volume Properties
Accessible surface: 586.484	Positive charged surface: 293.489	Negative charged surface: 292.995	Volume: 318
Hydrophobic surface: 475.435	Hydrophilic surface: 111.049

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01369837
ENAMINE-ZINC03320299