MMsINC Database Search


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MMsINC code: MMs01374726

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO

SMILES:

Clc1ccccc1CCC(=O)NCc1ccccc1Cl

InChI:

InChI=1/C16H15Cl2NO/c17-14-7-3-1-5-12(14)9-10-16(20)19-11-13-6-2-4-8-15(13)18/h1-8H,9-11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2111 kcal/mol

Physical Properties
Molecular Weight: 308.208 g/mol	logS: -4.71088	SlogP: 4.50877	Reactive groups: 0

Topological Properties
Globularity: 0.0678332	Sterimol/B1: 2.15878	Sterimol/B2: 2.78868	Sterimol/B3: 4.98989
Sterimol/B4: 5.36203	Sterimol/L: 16.6124

Surface and Volume Properties
Accessible surface: 549.182	Positive charged surface: 262.298	Negative charged surface: 286.885	Volume: 282.125
Hydrophobic surface: 501.379	Hydrophilic surface: 47.803

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.