MMsINC Database Search


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MMsINC code: MMs00067108

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO

SMILES:

Clc1ccc(Cl)cc1NC(=O)CCc1ccccc1

InChI:

InChI=1/C15H13Cl2NO/c16-12-7-8-13(17)14(10-12)18-15(19)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0805 kcal/mol

Physical Properties
Molecular Weight: 294.181 g/mol	logS: -4.76684	SlogP: 4.56467	Reactive groups: 0

Topological Properties
Globularity: 0.0453869	Sterimol/B1: 3.01172	Sterimol/B2: 3.49434	Sterimol/B3: 4.66872
Sterimol/B4: 5.1584	Sterimol/L: 16.4503

Surface and Volume Properties
Accessible surface: 523.257	Positive charged surface: 235.68	Negative charged surface: 287.577	Volume: 264.875
Hydrophobic surface: 487.198	Hydrophilic surface: 36.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.