MMsINC Database Search


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MMsINC code: MMs01347944

Type: Neutral
Formula: C₇H₄ClNO₄

SMILES:

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

InChI:

InChI=1/C7H4ClNO4/c8-5-1-4(3-10)7(11)6(2-5)9(12)13/h1-3,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2163 kcal/mol

Physical Properties
Molecular Weight: 201.565 g/mol	logS: -2.55356	SlogP: 1.7663	Reactive groups: 1

Topological Properties
Globularity: 0.00973571	Sterimol/B1: 2.1572	Sterimol/B2: 2.19365	Sterimol/B3: 4.4923
Sterimol/B4: 5.19247	Sterimol/L: 10.6257

Surface and Volume Properties
Accessible surface: 341.285	Positive charged surface: 126.457	Negative charged surface: 214.828	Volume: 149.75
Hydrophobic surface: 168.975	Hydrophilic surface: 172.31

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.