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MMsINC code: MMs00001121

Type: Neutral
Formula: C₉H₅BrClNO₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.2936 kcal/mol

Physical Properties
Molecular Weight: 274.501 g/mol	logS: -3.62178	SlogP: 3.282	Reactive groups: 0

Topological Properties
Globularity: 1.36085e-07	Sterimol/B1: 2.16531	Sterimol/B2: 2.16669	Sterimol/B3: 2.56086
Sterimol/B4: 6.5522	Sterimol/L: 12.9324

Surface and Volume Properties
Accessible surface: 402.498	Positive charged surface: 127.525	Negative charged surface: 268.886	Volume: 191.375
Hydrophobic surface: 279.603	Hydrophilic surface: 122.895

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00001122
ACDBLOCKS-ZINC02582697