MMsINC Database Search


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MMsINC code: MMs01549031

Type: Neutral
Formula: C₁₉H₁₈ClNO₆

SMILES:

Clc1cc(C(OC(C(=O)Nc2cc3OCCOc3cc2)C)=O)c(OC)cc1

InChI:

InChI=1/C19H18ClNO6/c1-11(27-19(23)14-9-12(20)3-5-15(14)24-2)18(22)21-13-4-6-16-17(10-13)26-8-7-25-16/h3-6,9-11H,7-8H2,1-2H3,(H,21,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.597 kcal/mol

Physical Properties
Molecular Weight: 391.807 g/mol	logS: -5.12452	SlogP: 3.3038	Reactive groups: 0

Topological Properties
Globularity: 0.0334161	Sterimol/B1: 2.21013	Sterimol/B2: 2.35236	Sterimol/B3: 4.92742
Sterimol/B4: 8.15006	Sterimol/L: 19.2052

Surface and Volume Properties
Accessible surface: 653.445	Positive charged surface: 413.288	Negative charged surface: 240.157	Volume: 343.875
Hydrophobic surface: 545.218	Hydrophilic surface: 108.227

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.