MMsINC Database Search


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MMsINC code: MMs03509577

Type: Neutral
Formula: C₁₅H₂₁Cl₂NO

SMILES:

Clc1cc(ccc1Cl)CNC(=O)C(CCCC)CC

InChI:

InChI=1/C15H21Cl2NO/c1-3-5-6-12(4-2)15(19)18-10-11-7-8-13(16)14(17)9-11/h7-9,12H,3-6,10H2,1-2H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7575 kcal/mol

Physical Properties
Molecular Weight: 302.245 g/mol	logS: -5.47137	SlogP: 5.0924	Reactive groups: 0

Topological Properties
Globularity: 0.0686244	Sterimol/B1: 2.2603	Sterimol/B2: 3.30944	Sterimol/B3: 3.63562
Sterimol/B4: 8.02064	Sterimol/L: 17.2355

Surface and Volume Properties
Accessible surface: 571.833	Positive charged surface: 324.726	Negative charged surface: 247.108	Volume: 293.375
Hydrophobic surface: 494.402	Hydrophilic surface: 77.431

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.