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MMsINC code: MMs01323700

Type: Neutral
Formula: C₁₉H₁₉Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1OC(C(OCC(=O)Nc1cccc(C)c1C)=O)C

InChI:

InChI=1/C19H19Cl2NO4/c1-11-5-4-6-16(12(11)2)22-18(23)10-25-19(24)13(3)26-17-8-7-14(20)9-15(17)21/h4-9,13H,10H2,1-3H3,(H,22,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.036 kcal/mol

Physical Properties
Molecular Weight: 396.27 g/mol	logS: -6.27004	SlogP: 4.55944	Reactive groups: 0

Topological Properties
Globularity: 0.0222227	Sterimol/B1: 3.03071	Sterimol/B2: 3.71773	Sterimol/B3: 4.84044
Sterimol/B4: 5.06561	Sterimol/L: 21.3346

Surface and Volume Properties
Accessible surface: 665.502	Positive charged surface: 329.068	Negative charged surface: 336.434	Volume: 351.75
Hydrophobic surface: 571.51	Hydrophilic surface: 93.992

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.