MMsINC Database Search


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MMsINC code: MMs01552536

Type: Neutral
Formula: C₁₉H₂₀BrNO₄

SMILES:

Brc1cc(C(OCC(=O)Nc2ccccc2C(CC)C)=O)c(O)cc1

InChI:

InChI=1/C19H20BrNO4/c1-3-12(2)14-6-4-5-7-16(14)21-18(23)11-25-19(24)15-10-13(20)8-9-17(15)22/h4-10,12,22H,3,11H2,1-2H3,(H,21,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.442 kcal/mol

Physical Properties
Molecular Weight: 406.276 g/mol	logS: -6.19761	SlogP: 4.4637	Reactive groups: 0

Topological Properties
Globularity: 0.0373967	Sterimol/B1: 2.00374	Sterimol/B2: 2.43435	Sterimol/B3: 4.95216
Sterimol/B4: 8.59054	Sterimol/L: 17.0872

Surface and Volume Properties
Accessible surface: 646.288	Positive charged surface: 349.415	Negative charged surface: 296.874	Volume: 346
Hydrophobic surface: 494.728	Hydrophilic surface: 151.56

Pharmacophoric Properties
Hydrogen bond donors: 2	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.