MMsINC Database Search


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MMsINC code: MMs02309418

Type: Neutral
Formula: C₉H₈ClNO₄

SMILES:

Clc1cc(nc(c1)C(OC)=O)C(OC)=O

InChI:

InChI=1/C9H8ClNO4/c1-14-8(12)6-3-5(10)4-7(11-6)9(13)15-2/h3-4H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3739 kcal/mol

Physical Properties
Molecular Weight: 229.619 g/mol	logS: -1.93033	SlogP: 1.3082	Reactive groups: 0

Topological Properties
Globularity: 0.0170505	Sterimol/B1: 2.37502	Sterimol/B2: 2.37513	Sterimol/B3: 2.5628
Sterimol/B4: 8.68214	Sterimol/L: 11.4493

Surface and Volume Properties
Accessible surface: 432.57	Positive charged surface: 263.068	Negative charged surface: 169.502	Volume: 190.625
Hydrophobic surface: 318.433	Hydrophilic surface: 114.137

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.