MMsINC Database Search


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MMsINC code: MMs00618324

Type: Neutral
Formula: C₁₂H₁₅Cl₂NO

SMILES:

Clc1cc(ccc1Cl)C(=O)NC(CCC)C

InChI:

InChI=1/C12H15Cl2NO/c1-3-4-8(2)15-12(16)9-5-6-10(13)11(14)7-9/h5-8H,3-4H2,1-2H3,(H,15,16)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0296 kcal/mol

Physical Properties
Molecular Weight: 260.164 g/mol	logS: -4.371	SlogP: 3.9118	Reactive groups: 0

Topological Properties
Globularity: 0.098154	Sterimol/B1: 2.76061	Sterimol/B2: 2.76272	Sterimol/B3: 4.37437
Sterimol/B4: 6.54558	Sterimol/L: 14.3753

Surface and Volume Properties
Accessible surface: 485.742	Positive charged surface: 242.216	Negative charged surface: 243.526	Volume: 240.875
Hydrophobic surface: 410.329	Hydrophilic surface: 75.413

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.