MMsINC Database Search


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MMsINC code: MMs01439822

Type: Neutral
Formula: C₁₅H₁₇Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1CC(OCC(=O)NC1CCCC1)=O

InChI:

InChI=1/C15H17Cl2NO3/c16-11-6-5-10(13(17)8-11)7-15(20)21-9-14(19)18-12-3-1-2-4-12/h5-6,8,12H,1-4,7,9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3161 kcal/mol

Physical Properties
Molecular Weight: 330.211 g/mol	logS: -4.42515	SlogP: 3.13787	Reactive groups: 1

Topological Properties
Globularity: 0.0422736	Sterimol/B1: 2.40762	Sterimol/B2: 3.53336	Sterimol/B3: 3.66536
Sterimol/B4: 5.78827	Sterimol/L: 19.0847

Surface and Volume Properties
Accessible surface: 582.061	Positive charged surface: 325.191	Negative charged surface: 256.87	Volume: 293.125
Hydrophobic surface: 504.857	Hydrophilic surface: 77.204

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.