MMsINC Database Search


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MMsINC code: MMs02955371

Type: Neutral
Formula: C₂₀H₁₆BrNO₅

SMILES:

Brc1ccccc1C(=O)N\C(=C\c1cc2OCOc2cc1)\C(OCC=C)=O

InChI:

InChI=1/C20H16BrNO5/c1-2-9-25-20(24)16(22-19(23)14-5-3-4-6-15(14)21)10-13-7-8-17-18(11-13)27-12-26-17/h2-8,10-11H,1,9,12H2,(H,22,23)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.941 kcal/mol

Physical Properties
Molecular Weight: 430.254 g/mol	logS: -5.82017	SlogP: 3.6779	Reactive groups: 0

Topological Properties
Globularity: 0.0656255	Sterimol/B1: 3.99705	Sterimol/B2: 4.1193	Sterimol/B3: 5.48424
Sterimol/B4: 7.27838	Sterimol/L: 16.0317

Surface and Volume Properties
Accessible surface: 624.877	Positive charged surface: 341.102	Negative charged surface: 283.775	Volume: 353.125
Hydrophobic surface: 477.47	Hydrophilic surface: 147.407

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.