MMsINC Database Search


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MMsINC code: MMs02714183

Type: Neutral
Formula: C₉H₈ClNO₃

SMILES:

Clc1cc(ccc1OCC(=O)N)C=O

InChI:

InChI=1/C9H8ClNO3/c10-7-3-6(4-12)1-2-8(7)14-5-9(11)13/h1-4H,5H2,(H2,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3938 kcal/mol

Physical Properties
Molecular Weight: 213.62 g/mol	logS: -2.45422	SlogP: 1.0166	Reactive groups: 1

Topological Properties
Globularity: 0.0075771	Sterimol/B1: 2.37474	Sterimol/B2: 2.37537	Sterimol/B3: 2.53073
Sterimol/B4: 6.41846	Sterimol/L: 13.633

Surface and Volume Properties
Accessible surface: 396.719	Positive charged surface: 210.949	Negative charged surface: 185.77	Volume: 180.75
Hydrophobic surface: 219.474	Hydrophilic surface: 177.245

Pharmacophoric Properties
Hydrogen bond donors: 1	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.