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MMsINC code: MMs00500753

Type: Neutral
Formula: C₁₃H₁₂BrNO₂

SMILES:

Brc1cc2c3c([nH]c2cc1)C(CCC3)C(O)=O

InChI:

InChI=1/C13H12BrNO2/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(16)17)12(8)15-11/h4-6,9,15H,1-3H2,(H,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7438 kcal/mol

Physical Properties
Molecular Weight: 294.148 g/mol	logS: -3.72438	SlogP: 3.43487	Reactive groups: 0

Topological Properties
Globularity: 0.0511597	Sterimol/B1: 2.7547	Sterimol/B2: 2.97011	Sterimol/B3: 3.2828
Sterimol/B4: 5.30753	Sterimol/L: 13.3546

Surface and Volume Properties
Accessible surface: 452.166	Positive charged surface: 234.377	Negative charged surface: 211.978	Volume: 232.875
Hydrophobic surface: 347.119	Hydrophilic surface: 105.047

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00500754
CHEMBLOCK-ZINC00128690