MMsINC Database Search


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MMsINC code: MMs00270545

Type: Neutral
Formula: C₉H₈ClNO₃

SMILES:

Clc1cc(NC(=O)C(O)=O)ccc1C

InChI:

InChI=1/C9H8ClNO3/c1-5-2-3-6(4-7(5)10)11-8(12)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.027 kcal/mol

Physical Properties
Molecular Weight: 213.62 g/mol	logS: -2.47757	SlogP: 1.67152	Reactive groups: 0

Topological Properties
Globularity: 0.0194982	Sterimol/B1: 2.52298	Sterimol/B2: 2.52634	Sterimol/B3: 4.29993
Sterimol/B4: 4.4418	Sterimol/L: 13.0744

Surface and Volume Properties
Accessible surface: 395.563	Positive charged surface: 189.96	Negative charged surface: 205.603	Volume: 179.25
Hydrophobic surface: 239.295	Hydrophilic surface: 156.268

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00270546
ASINEX-ZINC02379867