MMsINC Database Search


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MMsINC code: MMs00924116

Type: Neutral
Formula: C₂₀H₁₅BrO₃

SMILES:

Brc1ccc(cc1)-c1c2c(oc1)c1c(OC(=O)C(C)=C1C)cc2C

InChI:

InChI=1/C20H15BrO3/c1-10-8-16-18(11(2)12(3)20(22)24-16)19-17(10)15(9-23-19)13-4-6-14(21)7-5-13/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.077 kcal/mol

Physical Properties
Molecular Weight: 383.241 g/mol	logS: -8.55437	SlogP: 5.88312	Reactive groups: 0

Topological Properties
Globularity: 0.0354488	Sterimol/B1: 2.53883	Sterimol/B2: 2.78745	Sterimol/B3: 3.46244
Sterimol/B4: 6.7677	Sterimol/L: 17.6827

Surface and Volume Properties
Accessible surface: 559.924	Positive charged surface: 259.365	Negative charged surface: 295.545	Volume: 320.75
Hydrophobic surface: 500.947	Hydrophilic surface: 58.977

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.