MMsINC Database Search


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MMsINC code: MMs00500756

Type: Ionized
Formula: C₁₃H₁₁BrNO₂-

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)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3567 kcal/mol

Physical Properties
Molecular Weight: 293.14 g/mol	logS: -3.98483	SlogP: 2.10017	Reactive groups: 0

Topological Properties
Globularity: 0.0462699	Sterimol/B1: 2.92684	Sterimol/B2: 2.93286	Sterimol/B3: 4.36364
Sterimol/B4: 4.83458	Sterimol/L: 12.8615

Surface and Volume Properties
Accessible surface: 440.917	Positive charged surface: 210.242	Negative charged surface: 225.203	Volume: 232.25
Hydrophobic surface: 347.074	Hydrophilic surface: 93.843

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs00500755
CHEMBLOCK-ZINC00128692