MMsINC Database Search


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MMsINC code: MMs00278093

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NCCCc1ccccc1

InChI:

InChI=1/C17H17Cl2NO2/c18-14-8-9-16(15(19)11-14)22-12-17(21)20-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3619 kcal/mol

Physical Properties
Molecular Weight: 338.234 g/mol	logS: -5.10755	SlogP: 4.12117	Reactive groups: 0

Topological Properties
Globularity: 0.0304593	Sterimol/B1: 3.06621	Sterimol/B2: 3.61707	Sterimol/B3: 3.62009
Sterimol/B4: 6.04362	Sterimol/L: 20.402

Surface and Volume Properties
Accessible surface: 613.584	Positive charged surface: 308.495	Negative charged surface: 305.089	Volume: 311.5
Hydrophobic surface: 558.812	Hydrophilic surface: 54.772

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.