MMsINC Database Search


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MMsINC code: MMs02653865

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂O₂

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)Nc2ccc(Cl)cc2)cc1

InChI:

InChI=1/C17H14Cl2N2O2/c18-12-1-5-14(6-2-12)20-17(23)11-9-16(22)21(10-11)15-7-3-13(19)4-8-15/h1-8,11H,9-10H2,(H,20,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9107 kcal/mol

Physical Properties
Molecular Weight: 349.217 g/mol	logS: -4.73323	SlogP: 3.985	Reactive groups: 0

Topological Properties
Globularity: 0.0841539	Sterimol/B1: 3.38289	Sterimol/B2: 4.01665	Sterimol/B3: 4.47985
Sterimol/B4: 5.5113	Sterimol/L: 17.3695

Surface and Volume Properties
Accessible surface: 566.256	Positive charged surface: 255.35	Negative charged surface: 310.906	Volume: 301.125
Hydrophobic surface: 501.96	Hydrophilic surface: 64.296

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.