MMsINC Database Search


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MMsINC code: MMs01835142

Type: Neutral
Formula: C₁₈H₁₂BrNO₄

SMILES:

Brc1ccccc1OC=1C(=O)c2c(OC=1C)cc(OCC#N)cc2

InChI:

InChI=1/C18H12BrNO4/c1-11-18(24-15-5-3-2-4-14(15)19)17(21)13-7-6-12(22-9-8-20)10-16(13)23-11/h2-7,10H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8636 kcal/mol

Physical Properties
Molecular Weight: 386.201 g/mol	logS: -6.12483	SlogP: 4.23708	Reactive groups: 1

Topological Properties
Globularity: 0.0727662	Sterimol/B1: 2.45449	Sterimol/B2: 3.82612	Sterimol/B3: 4.82266
Sterimol/B4: 6.28176	Sterimol/L: 18.306

Surface and Volume Properties
Accessible surface: 580.98	Positive charged surface: 271.488	Negative charged surface: 309.492	Volume: 312.25
Hydrophobic surface: 447.007	Hydrophilic surface: 133.973

Pharmacophoric Properties
Hydrogen bond donors: 0	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.