MMsINC Database Search


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MMsINC code: MMs01227874

Type: Neutral
Formula: C₈H₇Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NO

InChI:

InChI=1/C8H7Cl2NO3/c9-5-1-2-7(6(10)3-5)14-4-8(12)11-13/h1-3,13H,4H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6461 kcal/mol

Physical Properties
Molecular Weight: 236.054 g/mol	logS: -2.98579	SlogP: 1.8776	Reactive groups: 0

Topological Properties
Globularity: 0.00790502	Sterimol/B1: 2.37452	Sterimol/B2: 2.37559	Sterimol/B3: 2.54219
Sterimol/B4: 6.45679	Sterimol/L: 14.4189

Surface and Volume Properties
Accessible surface: 410.911	Positive charged surface: 169.11	Negative charged surface: 241.801	Volume: 186.875
Hydrophobic surface: 276.65	Hydrophilic surface: 134.261

Pharmacophoric Properties
Hydrogen bond donors: 2	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.