MMsINC Database Search


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MMsINC code: MMs00799790

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO₂

SMILES:

Clc1cc(ccc1Cl)C(=O)NCCOc1ccccc1

InChI:

InChI=1/C15H13Cl2NO2/c16-13-7-6-11(10-14(13)17)15(19)18-8-9-20-12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.662 kcal/mol

Physical Properties
Molecular Weight: 310.18 g/mol	logS: -4.84431	SlogP: 3.8022	Reactive groups: 0

Topological Properties
Globularity: 0.0475931	Sterimol/B1: 3.1505	Sterimol/B2: 3.59235	Sterimol/B3: 4.22489
Sterimol/B4: 5.78446	Sterimol/L: 16.3245

Surface and Volume Properties
Accessible surface: 549.186	Positive charged surface: 255.198	Negative charged surface: 293.988	Volume: 274.875
Hydrophobic surface: 503.769	Hydrophilic surface: 45.417

Pharmacophoric Properties
Hydrogen bond donors: 1	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.