MMsINC Database Search


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MMsINC code: MMs01553862

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

o1nc(C)c(COC(=O)c2ccc(cc2)-c2ccc(OC(=O)C)cc2)c1C

InChI:

InChI=1/C21H19NO5/c1-13-20(14(2)27-22-13)12-25-21(24)18-6-4-16(5-7-18)17-8-10-19(11-9-17)26-15(3)23/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.078 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -5.58754	SlogP: 4.50714	Reactive groups: 0

Topological Properties
Globularity: 0.0557471	Sterimol/B1: 2.30115	Sterimol/B2: 3.91921	Sterimol/B3: 4.84466
Sterimol/B4: 6.88183	Sterimol/L: 19.9422

Surface and Volume Properties
Accessible surface: 653.947	Positive charged surface: 339.342	Negative charged surface: 303.695	Volume: 346.375
Hydrophobic surface: 545.821	Hydrophilic surface: 108.126

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.