MMsINC Database Search


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MMsINC code: MMs02371229

Type: Neutral
Formula: C₉H₈ClNO₄

SMILES:

ClCCC(Oc1ccc([N+](=O)[O-])cc1)=O

InChI:

InChI=1/C9H8ClNO4/c10-6-5-9(12)15-8-3-1-7(2-4-8)11(13)14/h1-4H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4044 kcal/mol

Physical Properties
Molecular Weight: 229.619 g/mol	logS: -3.16847	SlogP: 2.1291	Reactive groups: 1

Topological Properties
Globularity: 0.0465466	Sterimol/B1: 2.49213	Sterimol/B2: 2.55448	Sterimol/B3: 3.37984
Sterimol/B4: 5.07286	Sterimol/L: 14.9193

Surface and Volume Properties
Accessible surface: 419.725	Positive charged surface: 174.524	Negative charged surface: 245.2	Volume: 188.25
Hydrophobic surface: 229.895	Hydrophilic surface: 189.83

Pharmacophoric Properties
Hydrogen bond donors: 0	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.