MMsINC Database Search


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MMsINC code: MMs02292292

Type: Neutral
Formula: C₉H₉Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1CC(N)C(O)=O

InChI:

InChI=1/C9H9Cl2NO2/c10-6-2-1-5(7(11)4-6)3-8(12)9(13)14/h1-2,4,8H,3,12H2,(H,13,14)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0038 kcal/mol

Physical Properties
Molecular Weight: 234.082 g/mol	logS: -2.57569	SlogP: 1.94777	Reactive groups: 0

Topological Properties
Globularity: 0.0656528	Sterimol/B1: 2.49289	Sterimol/B2: 2.71629	Sterimol/B3: 3.18183
Sterimol/B4: 5.82698	Sterimol/L: 12.9895

Surface and Volume Properties
Accessible surface: 391.79	Positive charged surface: 161.68	Negative charged surface: 230.109	Volume: 191
Hydrophobic surface: 265.227	Hydrophilic surface: 126.563

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.