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MMsINC code: MMs00845444

Type: Neutral
Formula: C₁₅H₁₈BrNO₃

SMILES:

Brc1cc(C)c(NC(=O)C2CCCCC2C(O)=O)cc1

InChI:

InChI=1/C15H18BrNO3/c1-9-8-10(16)6-7-13(9)17-14(18)11-4-2-3-5-12(11)15(19)20/h6-8,11-12H,2-5H2,1H3,(H,17,18)(H,19,20)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.113 kcal/mol

Physical Properties
Molecular Weight: 340.217 g/mol	logS: -3.92945	SlogP: 3.58702	Reactive groups: 0

Topological Properties
Globularity: 0.122896	Sterimol/B1: 2.33901	Sterimol/B2: 3.07945	Sterimol/B3: 4.50495
Sterimol/B4: 7.18022	Sterimol/L: 13.6627

Surface and Volume Properties
Accessible surface: 510.461	Positive charged surface: 281.26	Negative charged surface: 229.2	Volume: 279.875
Hydrophobic surface: 419.705	Hydrophilic surface: 90.756

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

MMs00845445
CHEMDIV-ZINC00242518