MMsINC Database Search


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MMsINC code: MMs01548532

Type: Neutral
Formula: C₁₉H₁₆BrNO₄

SMILES:

Brc1ccc(cc1)C(NC(=O)COc1cc2OC(=O)C=Cc2cc1)C

InChI:

InChI=1/C19H16BrNO4/c1-12(13-2-6-15(20)7-3-13)21-18(22)11-24-16-8-4-14-5-9-19(23)25-17(14)10-16/h2-10,12H,11H2,1H3,(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3408 kcal/mol

Physical Properties
Molecular Weight: 402.244 g/mol	logS: -6.17945	SlogP: 3.733	Reactive groups: 0

Topological Properties
Globularity: 0.030871	Sterimol/B1: 2.1594	Sterimol/B2: 2.28979	Sterimol/B3: 4.98052
Sterimol/B4: 6.70833	Sterimol/L: 20.3254

Surface and Volume Properties
Accessible surface: 631.569	Positive charged surface: 301.048	Negative charged surface: 330.521	Volume: 333.125
Hydrophobic surface: 499.223	Hydrophilic surface: 132.346

Pharmacophoric Properties
Hydrogen bond donors: 1	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.