MMsINC Database Search


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MMsINC code: MMs01084390

Type: Neutral
Formula: C₁₅H₁₂Cl₂N₂O₃

SMILES:

Clc1cc(Cl)cc(C(=O)Nc2ccc(NC(=O)C)cc2)c1O

InChI:

InChI=1/C15H12Cl2N2O3/c1-8(20)18-10-2-4-11(5-3-10)19-15(22)12-6-9(16)7-13(17)14(12)21/h2-7,21H,1H3,(H,18,20)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9324 kcal/mol

Physical Properties
Molecular Weight: 339.178 g/mol	logS: -4.67095	SlogP: 3.9097	Reactive groups: 0

Topological Properties
Globularity: 0.0196318	Sterimol/B1: 2.74488	Sterimol/B2: 3.02024	Sterimol/B3: 3.97321
Sterimol/B4: 5.34905	Sterimol/L: 17.28

Surface and Volume Properties
Accessible surface: 554.733	Positive charged surface: 255.614	Negative charged surface: 299.118	Volume: 284.875
Hydrophobic surface: 432.654	Hydrophilic surface: 122.079

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.