MMsINC Database Search


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MMsINC code: MMs02615243

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O(C(c1ccccc1)c1nc(OC)cc(OC)n1)c1ccccc1C(OC)=O

InChI:

InChI=1/C21H20N2O5/c1-25-17-13-18(26-2)23-20(22-17)19(14-9-5-4-6-10-14)28-16-12-8-7-11-15(16)21(24)27-3/h4-13,19H,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3166 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -4.81075	SlogP: 3.5443	Reactive groups: 0

Topological Properties
Globularity: 0.393706	Sterimol/B1: 2.41585	Sterimol/B2: 3.79036	Sterimol/B3: 7.09607
Sterimol/B4: 9.32254	Sterimol/L: 14.2228

Surface and Volume Properties
Accessible surface: 648.887	Positive charged surface: 470.584	Negative charged surface: 178.303	Volume: 362
Hydrophobic surface: 575.932	Hydrophilic surface: 72.955

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.