MMsINC Database Search


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MMsINC code: MMs03215508

Type: Neutral
Formula: C₁₉H₁₅BrO₄

SMILES:

Brc1cc2c(OC(=O)C(C(CC(=O)C)c3ccccc3)=C2O)cc1

InChI:

InChI=1/C19H15BrO4/c1-11(21)9-14(12-5-3-2-4-6-12)17-18(22)15-10-13(20)7-8-16(15)24-19(17)23/h2-8,10,14,22H,9H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.632 kcal/mol

Physical Properties
Molecular Weight: 387.229 g/mol	logS: -5.46962	SlogP: 4.4001	Reactive groups: 1

Topological Properties
Globularity: 0.224431	Sterimol/B1: 2.10905	Sterimol/B2: 4.34625	Sterimol/B3: 5.63663
Sterimol/B4: 8.46792	Sterimol/L: 13.8312

Surface and Volume Properties
Accessible surface: 564.896	Positive charged surface: 266.979	Negative charged surface: 297.917	Volume: 315.375
Hydrophobic surface: 470.561	Hydrophilic surface: 94.335

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.