MMsINC Database Search


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MMsINC code: MMs00659194

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO₂

SMILES:

Clc1c(C)c(NC(=O)c2ccc(cc2)C)cc(Cl)c1O

InChI:

InChI=1/C15H13Cl2NO2/c1-8-3-5-10(6-4-8)15(20)18-12-7-11(16)14(19)13(17)9(12)2/h3-7,19H,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8513 kcal/mol

Physical Properties
Molecular Weight: 310.18 g/mol	logS: -5.09589	SlogP: 4.56814	Reactive groups: 0

Topological Properties
Globularity: 0.0164739	Sterimol/B1: 2.64512	Sterimol/B2: 2.65513	Sterimol/B3: 4.09029
Sterimol/B4: 5.5918	Sterimol/L: 15.733

Surface and Volume Properties
Accessible surface: 524.567	Positive charged surface: 237.654	Negative charged surface: 286.913	Volume: 270.625
Hydrophobic surface: 454.699	Hydrophilic surface: 69.868

Pharmacophoric Properties
Hydrogen bond donors: 2	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.