MMsINC Database Search


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MMsINC code: MMs03679960

Type: Neutral
Formula: C₁₉H₁₉Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1cc(OC(C(OCC)=O)C)ccc1C

InChI:

InChI=1/C19H19Cl2NO4/c1-4-25-19(24)12(3)26-14-7-5-11(2)17(10-14)22-18(23)15-8-6-13(20)9-16(15)21/h5-10,12H,4H2,1-3H3,(H,22,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.411 kcal/mol

Physical Properties
Molecular Weight: 396.27 g/mol	logS: -6.09689	SlogP: 4.88452	Reactive groups: 0

Topological Properties
Globularity: 0.0325925	Sterimol/B1: 2.38323	Sterimol/B2: 4.19531	Sterimol/B3: 4.92371
Sterimol/B4: 6.8165	Sterimol/L: 20.5234

Surface and Volume Properties
Accessible surface: 663.967	Positive charged surface: 340.17	Negative charged surface: 323.797	Volume: 351
Hydrophobic surface: 556.352	Hydrophilic surface: 107.615

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.