MMsINC Database Search


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MMsINC code: MMs02610110

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O(c1cccc(C)c1C(OCc1ccccc1)=O)c1nc(OC)cc(OC)n1

InChI:

InChI=1/C21H20N2O5/c1-14-8-7-11-16(28-21-22-17(25-2)12-18(23-21)26-3)19(14)20(24)27-13-15-9-5-4-6-10-15/h4-12H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3466 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -6.01902	SlogP: 4.21792	Reactive groups: 0

Topological Properties
Globularity: 0.145041	Sterimol/B1: 2.53011	Sterimol/B2: 3.18455	Sterimol/B3: 5.18976
Sterimol/B4: 11.4131	Sterimol/L: 15.5903

Surface and Volume Properties
Accessible surface: 651.981	Positive charged surface: 425.555	Negative charged surface: 226.426	Volume: 358.25
Hydrophobic surface: 580.046	Hydrophilic surface: 71.935

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.