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MMsINC code: MMs02156195

Type: Neutral
Formula: C₁₉H₁₇Cl₂NO₄

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(OC=1CC(CC(=O)C=1)(C)C)=O

InChI:

InChI=1/C19H17Cl2NO4/c1-10-15(17(22-26-10)16-13(20)5-4-6-14(16)21)18(24)25-12-7-11(23)8-19(2,3)9-12/h4-7H,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.16 kcal/mol

Physical Properties
Molecular Weight: 394.254 g/mol	logS: -6.54619	SlogP: 5.38662	Reactive groups: 1

Topological Properties
Globularity: 0.136986	Sterimol/B1: 2.08393	Sterimol/B2: 4.3687	Sterimol/B3: 4.73431
Sterimol/B4: 10.3739	Sterimol/L: 12.9541

Surface and Volume Properties
Accessible surface: 594.239	Positive charged surface: 271.777	Negative charged surface: 322.462	Volume: 340.375
Hydrophobic surface: 478.417	Hydrophilic surface: 115.822

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.