MMsINC Database Search


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MMsINC code: MMs00874657

Type: Neutral
Formula: C₂₁H₂₂N₂O₆

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)Nc1c2c([nH]c1C(OCC)=O)cccc2

InChI:

InChI=1/C21H22N2O6/c1-5-29-21(25)18-17(13-8-6-7-9-14(13)22-18)23-20(24)12-10-15(26-2)19(28-4)16(11-12)27-3/h6-11,22H,5H2,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.157 kcal/mol

Physical Properties
Molecular Weight: 398.415 g/mol	logS: -4.65777	SlogP: 3.6227	Reactive groups: 0

Topological Properties
Globularity: 0.045882	Sterimol/B1: 2.65928	Sterimol/B2: 3.13287	Sterimol/B3: 3.96306
Sterimol/B4: 10.7154	Sterimol/L: 16.7457

Surface and Volume Properties
Accessible surface: 678.381	Positive charged surface: 505.301	Negative charged surface: 168.465	Volume: 370.625
Hydrophobic surface: 556.38	Hydrophilic surface: 122.001

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.