MMsINC Database Search


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MMsINC code: MMs02584948

Type: Neutral
Formula: C₁₉H₁₅BrO₄

SMILES:

Brc1ccc(cc1)C(=O)COc1c2c(OC(=O)C=C2C)cc(c1)C

InChI:

InChI=1/C19H15BrO4/c1-11-7-16(19-12(2)9-18(22)24-17(19)8-11)23-10-15(21)13-3-5-14(20)6-4-13/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.45 kcal/mol

Physical Properties
Molecular Weight: 387.229 g/mol	logS: -6.81534	SlogP: 4.34152	Reactive groups: 0

Topological Properties
Globularity: 0.00863309	Sterimol/B1: 1.969	Sterimol/B2: 2.37646	Sterimol/B3: 2.51243
Sterimol/B4: 9.14909	Sterimol/L: 18.1675

Surface and Volume Properties
Accessible surface: 578.469	Positive charged surface: 276.184	Negative charged surface: 302.284	Volume: 322.375
Hydrophobic surface: 484.959	Hydrophilic surface: 93.51

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.