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MMsINC code: MMs02379592

Type: Neutral
Formula: C₂₀H₁₆BrNO₂

SMILES:

BrC1c2c(nc3c(cccc3)c2C(O)=O)-c2c(cccc2)C1(C)C

InChI:

InChI=1/C20H16BrNO2/c1-20(2)13-9-5-3-7-11(13)17-16(18(20)21)15(19(23)24)12-8-4-6-10-14(12)22-17/h3-10,18H,1-2H3,(H,23,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.039 kcal/mol

Physical Properties
Molecular Weight: 382.257 g/mol	logS: -5.9925	SlogP: 5.4227	Reactive groups: 0

Topological Properties
Globularity: 0.0845684	Sterimol/B1: 2.04136	Sterimol/B2: 4.05796	Sterimol/B3: 6.35864
Sterimol/B4: 6.85153	Sterimol/L: 13.9721

Surface and Volume Properties
Accessible surface: 532.902	Positive charged surface: 260.242	Negative charged surface: 266.135	Volume: 321.25
Hydrophobic surface: 354.044	Hydrophilic surface: 178.858

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02379593
NCID-ZINC02044839