MMsINC Database Search


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MMsINC code: MMs00489122

Type: Neutral
Formula: C₈H₇Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)N

InChI:

InChI=1/C8H7Cl2NO2/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8426 kcal/mol

Physical Properties
Molecular Weight: 220.055 g/mol	logS: -3.1824	SlogP: 1.8575	Reactive groups: 0

Topological Properties
Globularity: 0.00985741	Sterimol/B1: 2.37447	Sterimol/B2: 2.37564	Sterimol/B3: 2.54154
Sterimol/B4: 6.45411	Sterimol/L: 13.2821

Surface and Volume Properties
Accessible surface: 392.03	Positive charged surface: 168.472	Negative charged surface: 223.557	Volume: 178.875
Hydrophobic surface: 276.65	Hydrophilic surface: 115.38

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.