MMsINC Database Search


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MMsINC code: MMs02331458

Type: Neutral
Formula: C₉H₉Cl₂NO₂

SMILES:

Clc1ccc(Cl)cc1C(O)(C(=O)N)C

InChI:

InChI=1/C9H9Cl2NO2/c1-9(14,8(12)13)6-4-5(10)2-3-7(6)11/h2-4,14H,1H3,(H2,12,13)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9193 kcal/mol

Physical Properties
Molecular Weight: 234.082 g/mol	logS: -3.23025	SlogP: 1.9977	Reactive groups: 0

Topological Properties
Globularity: 0.197685	Sterimol/B1: 2.35434	Sterimol/B2: 4.09553	Sterimol/B3: 4.89728
Sterimol/B4: 4.97332	Sterimol/L: 10.6786

Surface and Volume Properties
Accessible surface: 386.462	Positive charged surface: 167.899	Negative charged surface: 218.563	Volume: 189.125
Hydrophobic surface: 254.336	Hydrophilic surface: 132.126

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