MMsINC Database Search


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MMsINC code: MMs00611641

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₃

SMILES:

Clc1cc(NC(=O)C(Oc2ccc(Cl)cc2)(C)C)c(O)cc1

InChI:

InChI=1/C16H15Cl2NO3/c1-16(2,22-12-6-3-10(17)4-7-12)15(21)19-13-9-11(18)5-8-14(13)20/h3-9,20H,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.571 kcal/mol

Physical Properties
Molecular Weight: 340.206 g/mol	logS: -5.19274	SlogP: 4.4951	Reactive groups: 0

Topological Properties
Globularity: 0.187497	Sterimol/B1: 2.74872	Sterimol/B2: 3.27898	Sterimol/B3: 5.9733
Sterimol/B4: 8.0318	Sterimol/L: 13.4027

Surface and Volume Properties
Accessible surface: 555.055	Positive charged surface: 248.785	Negative charged surface: 306.27	Volume: 295.5
Hydrophobic surface: 456.3	Hydrophilic surface: 98.755

Pharmacophoric Properties
Hydrogen bond donors: 2	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.