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MMsINC code: MMs02886771

Type: Neutral
Formula: C₁₃H₇Cl₂NO₅

SMILES:

Clc1cc(Cl)ccc1Oc1cc(C(O)=O)c([N+](=O)[O-])cc1

InChI:

InChI=1/C13H7Cl2NO5/c14-7-1-4-12(10(15)5-7)21-8-2-3-11(16(19)20)9(6-8)13(17)18/h1-6H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9794 kcal/mol

Physical Properties
Molecular Weight: 328.107 g/mol	logS: -5.3958	SlogP: 4.3921	Reactive groups: 0

Topological Properties
Globularity: 0.102575	Sterimol/B1: 2.3952	Sterimol/B2: 3.55253	Sterimol/B3: 4.25526
Sterimol/B4: 6.87274	Sterimol/L: 13.9857

Surface and Volume Properties
Accessible surface: 501.793	Positive charged surface: 171.924	Negative charged surface: 329.869	Volume: 250.75
Hydrophobic surface: 345.547	Hydrophilic surface: 156.246

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02886772
PUBCHEM-ZINC02388308