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MMsINC code: MMs00921595

Type: Neutral
Formula: C₁₀H₅Cl₂NO₃

SMILES:

Clc1c2NC=C(C(O)=O)C(=O)c2ccc1Cl

InChI:

InChI=1/C10H5Cl2NO3/c11-6-2-1-4-8(7(6)12)13-3-5(9(4)14)10(15)16/h1-3H,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1223 kcal/mol

Physical Properties
Molecular Weight: 258.06 g/mol	logS: -3.38167	SlogP: 2.5701	Reactive groups: 1

Topological Properties
Globularity: 1.46637e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09856	Sterimol/B3: 2.519
Sterimol/B4: 6.36598	Sterimol/L: 13.0198

Surface and Volume Properties
Accessible surface: 396.278	Positive charged surface: 155.359	Negative charged surface: 240.919	Volume: 196.375
Hydrophobic surface: 254.798	Hydrophilic surface: 141.48

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00921596
CHEMDIV-ZINC03945161