MMsINC Database Search


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MMsINC code: MMs03114957

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

O(C(=O)c1c(C)c([nH]c1C)C(OCC)=O)CC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H20N2O5/c1-4-26-20(25)18-11(2)17(12(3)22-18)19(24)27-10-16(23)14-9-21-15-8-6-5-7-13(14)15/h5-9,21-22H,4,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8248 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -3.9347	SlogP: 3.32924	Reactive groups: 0

Topological Properties
Globularity: 0.0608573	Sterimol/B1: 3.54589	Sterimol/B2: 3.82605	Sterimol/B3: 5.23261
Sterimol/B4: 6.0337	Sterimol/L: 21.1331

Surface and Volume Properties
Accessible surface: 664.814	Positive charged surface: 390.35	Negative charged surface: 269.335	Volume: 344.5
Hydrophobic surface: 465.73	Hydrophilic surface: 199.084

Pharmacophoric Properties
Hydrogen bond donors: 2	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.