MMsINC Database Search


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MMsINC code: MMs01056018

Type: Neutral
Formula: C₂₁H₂₄N₂O₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CNCc1c2c([nH]c1C(O)=O)cc(OC)cc2

InChI:

InChI=1/C21H24N2O6/c1-26-13-5-6-14-15(19(21(24)25)23-16(14)9-13)11-22-10-12-7-17(27-2)20(29-4)18(8-12)28-3/h5-9,22-23H,10-11H2,1-4H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9272 kcal/mol

Physical Properties
Molecular Weight: 400.431 g/mol	logS: -3.50702	SlogP: 3.7231	Reactive groups: 0

Topological Properties
Globularity: 0.0606777	Sterimol/B1: 2.53963	Sterimol/B2: 3.55558	Sterimol/B3: 4.62906
Sterimol/B4: 10.0009	Sterimol/L: 17.9802

Surface and Volume Properties
Accessible surface: 701.81	Positive charged surface: 546.882	Negative charged surface: 150.08	Volume: 375.25
Hydrophobic surface: 537.77	Hydrophilic surface: 164.04

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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.