MMsINC Database Search


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MMsINC code: MMs01224358

Type: Neutral
Formula: C₉H₉Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)N)C

InChI:

InChI=1/C9H9Cl2NO2/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H2,12,13)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5764 kcal/mol

Physical Properties
Molecular Weight: 234.082 g/mol	logS: -3.50961	SlogP: 2.246	Reactive groups: 0

Topological Properties
Globularity: 0.0814499	Sterimol/B1: 2.29774	Sterimol/B2: 3.0367	Sterimol/B3: 3.97083
Sterimol/B4: 5.88953	Sterimol/L: 13.0472

Surface and Volume Properties
Accessible surface: 408.058	Positive charged surface: 174.174	Negative charged surface: 233.884	Volume: 193.125
Hydrophobic surface: 284.027	Hydrophilic surface: 124.031

Pharmacophoric Properties
Hydrogen bond donors: 1	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.