MMsINC Database Search


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MMsINC code: MMs00349787

Type: Tautomer
Formula: C₂₀H₂₀N₂O₅

SMILES:

O(C)c1cc(ccc1)C(=O)C1C(N(CCOC)C(=O)C1=O)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/h3-8,11-12,16-17H,9-10H2,1-2H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.438 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -2.69582	SlogP: 1.7836	Reactive groups: 0

Topological Properties
Globularity: 0.132697	Sterimol/B1: 3.2952	Sterimol/B2: 3.30837	Sterimol/B3: 5.16748
Sterimol/B4: 6.4466	Sterimol/L: 15.4163

Surface and Volume Properties
Accessible surface: 569.374	Positive charged surface: 416.316	Negative charged surface: 153.058	Volume: 340.875
Hydrophobic surface: 447.132	Hydrophilic surface: 122.242

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00349786
ASINEX-ZINC04537045