MMsINC Database Search


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MMsINC code: MMs01418044

Type: Neutral
Formula: C₁₉H₁₉Cl₂NO₅

SMILES:

Clc1cc(Cl)ccc1C(NC(=O)COC(=O)c1c(OC)cccc1OC)C

InChI:

InChI=1/C19H19Cl2NO5/c1-11(13-8-7-12(20)9-14(13)21)22-17(23)10-27-19(24)18-15(25-2)5-4-6-16(18)26-3/h4-9,11H,10H2,1-3H3,(H,22,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.354 kcal/mol

Physical Properties
Molecular Weight: 412.269 g/mol	logS: -5.60363	SlogP: 4.1403	Reactive groups: 0

Topological Properties
Globularity: 0.0592141	Sterimol/B1: 3.70693	Sterimol/B2: 3.79215	Sterimol/B3: 5.23971
Sterimol/B4: 8.10914	Sterimol/L: 19.4015

Surface and Volume Properties
Accessible surface: 690.489	Positive charged surface: 391.699	Negative charged surface: 298.79	Volume: 360.375
Hydrophobic surface: 585.906	Hydrophilic surface: 104.583

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.