MMsINC Database Search


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MMsINC code: MMs00001122

Type: Ionized
Formula: C₉H₄BrClNO₂-

SMILES:

Brc1cc(Cl)c2[nH]c(cc2c1)C(=O)[O-]

InChI:

InChI=1/C9H5BrClNO2/c10-5-1-4-2-7(9(13)14)12-8(4)6(11)3-5/h1-3,12H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.7681 kcal/mol

Physical Properties
Molecular Weight: 273.493 g/mol	logS: -3.88223	SlogP: 1.9473	Reactive groups: 0

Topological Properties
Globularity: 2.17846e-08	Sterimol/B1: 2.16599	Sterimol/B2: 2.16601	Sterimol/B3: 2.57029
Sterimol/B4: 6.58943	Sterimol/L: 12.3117

Surface and Volume Properties
Accessible surface: 394.081	Positive charged surface: 100.618	Negative charged surface: 287.376	Volume: 188.625
Hydrophobic surface: 278.823	Hydrophilic surface: 115.258

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

search links for this molecule:

Parent related molecule:

MMs00001121
ACDBLOCKS-ZINC02582697