MMsINC Database Search


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MMsINC code: MMs00505968

Type: Neutral
Formula: C₂₀H₂₀BrNO₄

SMILES:

Brc1cc(OC)c(OC)cc1Cc1nccc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C20H20BrNO4/c1-23-17-8-12-5-6-22-16(14(12)10-19(17)25-3)7-13-9-18(24-2)20(26-4)11-15(13)21/h5-6,8-11H,7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.443 kcal/mol

Physical Properties
Molecular Weight: 418.287 g/mol	logS: -5.25238	SlogP: 4.62247	Reactive groups: 0

Topological Properties
Globularity: 0.146233	Sterimol/B1: 2.30417	Sterimol/B2: 5.41757	Sterimol/B3: 6.06309
Sterimol/B4: 6.54416	Sterimol/L: 15.852

Surface and Volume Properties
Accessible surface: 600.531	Positive charged surface: 435.671	Negative charged surface: 154.645	Volume: 355.875
Hydrophobic surface: 563.472	Hydrophilic surface: 37.059

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.