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MMsINC code: MMs02279271

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3939 kcal/mol

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

Topological Properties
Globularity: 0.1284	Sterimol/B1: 2.0353	Sterimol/B2: 4.76593	Sterimol/B3: 4.91747
Sterimol/B4: 6.41196	Sterimol/L: 13.2565

Surface and Volume Properties
Accessible surface: 507.582	Positive charged surface: 276.601	Negative charged surface: 230.981	Volume: 276.5
Hydrophobic surface: 303.874	Hydrophilic surface: 203.708

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

MMs02279272
NCID-ZINC01635534