MMsINC Database Search


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MMsINC code: MMs02905221

Type: Ionized
Formula: C₁₀H₉BrNO₃-

SMILES:

Brc1cc(ccc1C)C(=O)NCC(=O)[O-]

InChI:

InChI=1/C10H10BrNO3/c1-6-2-3-7(4-8(6)11)10(15)12-5-9(13)14/h2-4H,5H2,1H3,(H,12,15)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8637 kcal/mol

Physical Properties
Molecular Weight: 271.09 g/mol	logS: -3.03816	SlogP: 0.23722	Reactive groups: 0

Topological Properties
Globularity: 0.0217257	Sterimol/B1: 2.33242	Sterimol/B2: 2.75604	Sterimol/B3: 4.53389
Sterimol/B4: 4.64815	Sterimol/L: 13.9788

Surface and Volume Properties
Accessible surface: 430.012	Positive charged surface: 184.232	Negative charged surface: 245.78	Volume: 209.75
Hydrophobic surface: 292.425	Hydrophilic surface: 137.587

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02905220
PUBCHEM-ZINC02592901