MMsINC Database Search


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MMsINC code: MMs03080037

Type: Neutral
Formula: C₁₉H₁₇BrO₃

SMILES:

Brc1ccc(cc1)C(C(C)C)C=1C(Oc2c(cccc2)C=1O)=O

InChI:

InChI=1/C19H17BrO3/c1-11(2)16(12-7-9-13(20)10-8-12)17-18(21)14-5-3-4-6-15(14)23-19(17)22/h3-11,16,21H,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.758 kcal/mol

Physical Properties
Molecular Weight: 373.246 g/mol	logS: -6.92009	SlogP: 5.077	Reactive groups: 0

Topological Properties
Globularity: 0.21333	Sterimol/B1: 2.37763	Sterimol/B2: 4.04288	Sterimol/B3: 4.71991
Sterimol/B4: 9.14401	Sterimol/L: 14.4043

Surface and Volume Properties
Accessible surface: 545.673	Positive charged surface: 264.927	Negative charged surface: 280.746	Volume: 316
Hydrophobic surface: 444.438	Hydrophilic surface: 101.235

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

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Ions/Tautomers related molecules: no related molecules available.