MMsINC Database Search


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MMsINC code: MMs00496478

Type: Neutral
Formula: C₉H₉Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1C(N)CC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2521 kcal/mol

Physical Properties
Molecular Weight: 234.082 g/mol	logS: -2.39614	SlogP: 2.5634	Reactive groups: 0

Topological Properties
Globularity: 0.105192	Sterimol/B1: 2.4486	Sterimol/B2: 2.55053	Sterimol/B3: 3.55511
Sterimol/B4: 5.62216	Sterimol/L: 13.3343

Surface and Volume Properties
Accessible surface: 400.933	Positive charged surface: 171.548	Negative charged surface: 229.385	Volume: 193.875
Hydrophobic surface: 261.069	Hydrophilic surface: 139.864

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.