MMsINC Database Search


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MMsINC code: MMs01793626

Type: Neutral
Formula: C₂₀H₁₇BrO₄

SMILES:

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

InChI:

InChI=1/C20H17BrO4/c1-12(2)11-23-14-8-9-15-18(10-14)24-13(3)20(19(15)22)25-17-7-5-4-6-16(17)21/h4-10H,1,11H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.58 kcal/mol

Physical Properties
Molecular Weight: 401.256 g/mol	logS: -6.26064	SlogP: 5.2896	Reactive groups: 1

Topological Properties
Globularity: 0.0526987	Sterimol/B1: 2.33551	Sterimol/B2: 4.33844	Sterimol/B3: 4.40813
Sterimol/B4: 6.34369	Sterimol/L: 18.9738

Surface and Volume Properties
Accessible surface: 623.99	Positive charged surface: 308.708	Negative charged surface: 315.282	Volume: 343.125
Hydrophobic surface: 544.977	Hydrophilic surface: 79.013

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.