MMsINC Database Search


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MMsINC code: MMs01608834

Type: Neutral
Formula: C₂₀H₂₂N₂O₅

SMILES:

o1cccc1Cn1c(C)c(cc1C)C(=O)COC(=O)c1c(noc1C)CC

InChI:

InChI=1/C20H22N2O5/c1-5-17-19(14(4)27-21-17)20(24)26-11-18(23)16-9-12(2)22(13(16)3)10-15-7-6-8-25-15/h6-9H,5,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.098 kcal/mol

Physical Properties
Molecular Weight: 370.405 g/mol	logS: -3.82424	SlogP: 3.91113	Reactive groups: 0

Topological Properties
Globularity: 0.105725	Sterimol/B1: 2.57463	Sterimol/B2: 2.74981	Sterimol/B3: 6.2144
Sterimol/B4: 7.71479	Sterimol/L: 17.7206

Surface and Volume Properties
Accessible surface: 657.038	Positive charged surface: 364.216	Negative charged surface: 292.822	Volume: 354.125
Hydrophobic surface: 529.328	Hydrophilic surface: 127.71

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.