MMsINC Database Search


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MMsINC code: MMs00263549

Type: Neutral
Formula: C₁₃H₁₇Cl₂NO

SMILES:

Clc1cc(ccc1Cl)C(=O)NCCCCCC

InChI:

InChI=1/C13H17Cl2NO/c1-2-3-4-5-8-16-13(17)10-6-7-11(14)12(15)9-10/h6-7,9H,2-5,8H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3149 kcal/mol

Physical Properties
Molecular Weight: 274.191 g/mol	logS: -5.07423	SlogP: 4.3035	Reactive groups: 0

Topological Properties
Globularity: 0.0150651	Sterimol/B1: 2.3752	Sterimol/B2: 2.37657	Sterimol/B3: 4.60616
Sterimol/B4: 4.81316	Sterimol/L: 18.3251

Surface and Volume Properties
Accessible surface: 523.91	Positive charged surface: 286.86	Negative charged surface: 237.049	Volume: 259.25
Hydrophobic surface: 456.361	Hydrophilic surface: 67.549

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.