MMsINC Database Search


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MMsINC code: MMs03292227

Type: Neutral
Formula: C₉H₉ClN₂O₄

SMILES:

ClCC(=O)NCc1cc([N+](=O)[O-])c(O)cc1

InChI:

InChI=1/C9H9ClN2O4/c10-4-9(14)11-5-6-1-2-8(13)7(3-6)12(15)16/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)=55.97 kcal/mol

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

Topological Properties
Globularity: 0.079999	Sterimol/B1: 2.53927	Sterimol/B2: 3.08387	Sterimol/B3: 3.31555
Sterimol/B4: 6.39015	Sterimol/L: 14.1808

Surface and Volume Properties
Accessible surface: 433.911	Positive charged surface: 205.097	Negative charged surface: 228.814	Volume: 199.375
Hydrophobic surface: 188.646	Hydrophilic surface: 245.265

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.