MMsINC Database Search


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MMsINC code: MMs00178179

Type: Neutral
Formula: C₁₅H₁₄Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1-c1onc(c1)C(=O)N1CCCCC1

InChI:

InChI=1/C15H14Cl2N2O2/c16-10-4-5-11(12(17)8-10)14-9-13(18-21-14)15(20)19-6-2-1-3-7-19/h4-5,8-9H,1-3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.058 kcal/mol

Physical Properties
Molecular Weight: 325.195 g/mol	logS: -4.8422	SlogP: 4.2745	Reactive groups: 0

Topological Properties
Globularity: 0.0512477	Sterimol/B1: 2.72673	Sterimol/B2: 2.76669	Sterimol/B3: 4.02746
Sterimol/B4: 5.17915	Sterimol/L: 17.1738

Surface and Volume Properties
Accessible surface: 532.849	Positive charged surface: 276.173	Negative charged surface: 256.676	Volume: 280.875
Hydrophobic surface: 478.003	Hydrophilic surface: 54.846

Pharmacophoric Properties
Hydrogen bond donors: 0	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.