MMsINC Database Search


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MMsINC code: MMs03068165

Type: Neutral
Formula: C₂₁H₂₂BrNO₃

SMILES:

Brc1cc(-c2[nH]c3c(cc(cc3)C(CC)C)c2CC(O)=O)c(OC)cc1

InChI:

InChI=1/C21H22BrNO3/c1-4-12(2)13-5-7-18-15(9-13)16(11-20(24)25)21(23-18)17-10-14(22)6-8-19(17)26-3/h5-10,12,23H,4,11H2,1-3H3,(H,24,25)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4071 kcal/mol

Physical Properties
Molecular Weight: 416.315 g/mol	logS: -7.26118	SlogP: 5.74657	Reactive groups: 0

Topological Properties
Globularity: 0.0747718	Sterimol/B1: 3.22894	Sterimol/B2: 4.17036	Sterimol/B3: 4.22949
Sterimol/B4: 7.07207	Sterimol/L: 16.8716

Surface and Volume Properties
Accessible surface: 631.734	Positive charged surface: 369.033	Negative charged surface: 258.832	Volume: 367
Hydrophobic surface: 501.321	Hydrophilic surface: 130.413

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.