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MMsINC code: MMs02279267

Type: Neutral
Formula: C₁₄H₁₈BrNO₃

SMILES:

BrC(C(C)C)C(=O)NC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C14H18BrNO3/c1-9(2)12(15)13(17)16-11(14(18)19)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3,(H,16,17)(H,18,19)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0262 kcal/mol

Physical Properties
Molecular Weight: 328.206 g/mol	logS: -3.4126	SlogP: 2.63787	Reactive groups: 0

Topological Properties
Globularity: 0.156951	Sterimol/B1: 2.16535	Sterimol/B2: 4.95747	Sterimol/B3: 5.6894
Sterimol/B4: 6.09756	Sterimol/L: 11.7747

Surface and Volume Properties
Accessible surface: 515.956	Positive charged surface: 276.029	Negative charged surface: 239.927	Volume: 277.25
Hydrophobic surface: 309.314	Hydrophilic surface: 206.642

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02279268
NCID-ZINC01635532