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MMsINC code: MMs03070265

Type: Ionized
Formula: C₁₇H₁₃BrNO₂-

SMILES:

Brc1cc(ccc1)-c1[nH]c2c(cc(cc2)C)c1CC(=O)[O-]

InChI:

InChI=1/C17H14BrNO2/c1-10-5-6-15-13(7-10)14(9-16(20)21)17(19-15)11-3-2-4-12(18)8-11/h2-8,19H,9H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1697 kcal/mol

Physical Properties
Molecular Weight: 343.2 g/mol	logS: -5.92559	SlogP: 3.19819	Reactive groups: 0

Topological Properties
Globularity: 0.0863756	Sterimol/B1: 4.03591	Sterimol/B2: 4.65885	Sterimol/B3: 4.91694
Sterimol/B4: 5.04735	Sterimol/L: 15.0506

Surface and Volume Properties
Accessible surface: 536.294	Positive charged surface: 237.393	Negative charged surface: 294.147	Volume: 289
Hydrophobic surface: 437.936	Hydrophilic surface: 98.358

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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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Parent related molecule:

MMs03070264
PUBCHEM-ZINC03752515