MMsINC Database Search


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MMsINC code: MMs02575755

Type: Neutral
Formula: C₁₈H₁₂BrNO₄

SMILES:

Brc1cc(ccc1OC)C=1Oc2c(cccc2)C(=O)C=1OCC#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.761 kcal/mol

Physical Properties
Molecular Weight: 386.201 g/mol	logS: -6.15304	SlogP: 3.94178	Reactive groups: 1

Topological Properties
Globularity: 0.0591162	Sterimol/B1: 2.6556	Sterimol/B2: 3.12661	Sterimol/B3: 5.19344
Sterimol/B4: 8.45887	Sterimol/L: 16.1796

Surface and Volume Properties
Accessible surface: 572.555	Positive charged surface: 302.168	Negative charged surface: 270.387	Volume: 312.625
Hydrophobic surface: 449.366	Hydrophilic surface: 123.189

Pharmacophoric Properties
Hydrogen bond donors: 0	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.