MMsINC Database Search


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MMsINC code: MMs01228067

Type: Neutral
Formula: C₉H₉ClN₂O₄

SMILES:

ClCC(=O)NCc1cc([N+](=O)[O-])ccc1O

InChI:

InChI=1/C9H9ClN2O4/c10-4-9(14)11-5-6-3-7(12(15)16)1-2-8(6)13/h1-3,13H,4-5H2,(H,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3924 kcal/mol

Physical Properties
Molecular Weight: 244.634 g/mol	logS: -2.72457	SlogP: 1.4218	Reactive groups: 1

Topological Properties
Globularity: 0.0926515	Sterimol/B1: 2.65415	Sterimol/B2: 3.54935	Sterimol/B3: 3.74832
Sterimol/B4: 5.32269	Sterimol/L: 14.4306

Surface and Volume Properties
Accessible surface: 436.726	Positive charged surface: 197.02	Negative charged surface: 239.706	Volume: 199
Hydrophobic surface: 187.715	Hydrophilic surface: 249.011

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: no related molecules available.