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MMsINC code: MMs00349786

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

O(C)c1cc(ccc1)C(=O)C=1C(N(CCOC)C(=O)C=1O)c1cccnc1

InChI:

InChI=1/C20H20N2O5/c1-26-10-9-22-17(14-6-4-8-21-12-14)16(19(24)20(22)25)18(23)13-5-3-7-15(11-13)27-2/h3-8,11-12,17,24H,9-10H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7814 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -2.79748	SlogP: 2.4104	Reactive groups: 1

Topological Properties
Globularity: 0.104448	Sterimol/B1: 3.73727	Sterimol/B2: 4.55022	Sterimol/B3: 4.84772
Sterimol/B4: 6.11052	Sterimol/L: 17.4614

Surface and Volume Properties
Accessible surface: 602.211	Positive charged surface: 434.494	Negative charged surface: 167.717	Volume: 344.125
Hydrophobic surface: 474.502	Hydrophilic surface: 127.709

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs00349787
ASINEX-ZINC04537045