MMsINC Database Search


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MMsINC code: MMs00116271

Type: Neutral
Formula: C₁₃H₁₅Cl₂NO

SMILES:

Clc1cc(ccc1Cl)C(=O)N1CCCCC1C

InChI:

InChI=1/C13H15Cl2NO/c1-9-4-2-3-7-16(9)13(17)10-5-6-11(14)12(15)8-10/h5-6,8-9H,2-4,7H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.167 kcal/mol

Physical Properties
Molecular Weight: 272.175 g/mol	logS: -3.97496	SlogP: 4.008	Reactive groups: 0

Topological Properties
Globularity: 0.0993513	Sterimol/B1: 1.969	Sterimol/B2: 2.92928	Sterimol/B3: 3.7399
Sterimol/B4: 6.68368	Sterimol/L: 13.5289

Surface and Volume Properties
Accessible surface: 459.322	Positive charged surface: 241.793	Negative charged surface: 217.529	Volume: 243.125
Hydrophobic surface: 422.491	Hydrophilic surface: 36.831

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.