MMsINC Database Search


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MMsINC code: MMs00583267

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8741 kcal/mol

Physical Properties
Molecular Weight: 310.18 g/mol	logS: -4.84431	SlogP: 3.955	Reactive groups: 0

Topological Properties
Globularity: 0.0438226	Sterimol/B1: 3.17204	Sterimol/B2: 3.61702	Sterimol/B3: 3.6209
Sterimol/B4: 5.94017	Sterimol/L: 17.9032

Surface and Volume Properties
Accessible surface: 554.804	Positive charged surface: 257.176	Negative charged surface: 297.627	Volume: 275.5
Hydrophobic surface: 496.914	Hydrophilic surface: 57.89

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.