MMsINC Database Search


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MMsINC code: MMs00693263

Type: Neutral
Formula: C₈H₆Cl₃NO₂

SMILES:

Clc1cc(Cl)c(Cl)cc1OCC(=O)N

InChI:

InChI=1/C8H6Cl3NO2/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9701 kcal/mol

Physical Properties
Molecular Weight: 254.5 g/mol	logS: -3.91669	SlogP: 2.5109	Reactive groups: 0

Topological Properties
Globularity: 0.0098117	Sterimol/B1: 2.37466	Sterimol/B2: 2.37545	Sterimol/B3: 4.14216
Sterimol/B4: 6.03264	Sterimol/L: 13.2998

Surface and Volume Properties
Accessible surface: 414.288	Positive charged surface: 154.803	Negative charged surface: 259.484	Volume: 191
Hydrophobic surface: 297.26	Hydrophilic surface: 117.028

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.