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MMsINC code: MMs03888068

Type: Neutral
Formula: C₁₂H₈ClNO₆

SMILES:

Clc1cc(Cc2oc(cc2)C(O)=O)c(O)c([N+](=O)[O-])c1

InChI:

InChI=1/C12H8ClNO6/c13-7-3-6(11(15)9(5-7)14(18)19)4-8-1-2-10(20-8)12(16)17/h1-3,5,15H,4H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9377 kcal/mol

Physical Properties
Molecular Weight: 297.65 g/mol	logS: -4.22427	SlogP: 2.83577	Reactive groups: 0

Topological Properties
Globularity: 0.133672	Sterimol/B1: 2.87174	Sterimol/B2: 3.532	Sterimol/B3: 3.88862
Sterimol/B4: 6.88781	Sterimol/L: 12.6357

Surface and Volume Properties
Accessible surface: 477.942	Positive charged surface: 204.417	Negative charged surface: 273.525	Volume: 232.5
Hydrophobic surface: 263.712	Hydrophilic surface: 214.23

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

MMs03888069
PUBCHEM-ZINC06883865