MMsINC Database Search


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MMsINC code: MMs00610573

Type: Neutral
Formula: C₁₀H₉Cl₂NO₂

SMILES:

Clc1cc(NC(=O)C2CC2)cc(Cl)c1O

InChI:

InChI=1/C10H9Cl2NO2/c11-7-3-6(4-8(12)9(7)14)13-10(15)5-1-2-5/h3-5,14H,1-2H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4514 kcal/mol

Physical Properties
Molecular Weight: 246.093 g/mol	logS: -3.00246	SlogP: 3.0475	Reactive groups: 0

Topological Properties
Globularity: 0.0501701	Sterimol/B1: 2.61824	Sterimol/B2: 3.02385	Sterimol/B3: 3.46997
Sterimol/B4: 6.33023	Sterimol/L: 12.9735

Surface and Volume Properties
Accessible surface: 436.074	Positive charged surface: 199.216	Negative charged surface: 236.858	Volume: 206
Hydrophobic surface: 312.125	Hydrophilic surface: 123.949

Pharmacophoric Properties
Hydrogen bond donors: 2	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.