MMsINC Database Search


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MMsINC code: MMs01528708

Type: Neutral
Formula: C₉H₉ClN₂O₃

SMILES:

ClCC(=O)Nc1ccc([N+](=O)[O-])cc1C

InChI:

InChI=1/C9H9ClN2O3/c1-6-4-7(12(14)15)2-3-8(6)11-9(13)5-10/h2-4H,5H2,1H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5942 kcal/mol

Physical Properties
Molecular Weight: 228.635 g/mol	logS: -3.30295	SlogP: 2.08052	Reactive groups: 1

Topological Properties
Globularity: 0.0251927	Sterimol/B1: 2.07016	Sterimol/B2: 2.57384	Sterimol/B3: 2.60188
Sterimol/B4: 6.56634	Sterimol/L: 13.497

Surface and Volume Properties
Accessible surface: 409	Positive charged surface: 176.78	Negative charged surface: 232.22	Volume: 191.25
Hydrophobic surface: 221.395	Hydrophilic surface: 187.605

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.