MMsINC Database Search


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MMsINC code: MMs01447569

Type: Neutral
Formula: C₂₂H₂₁NO₆

SMILES:

O(C)c1cc(OC)c(OC)cc1C(OCC(=O)Nc1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C22H21NO6/c1-26-18-12-20(28-3)19(27-2)11-16(18)22(25)29-13-21(24)23-17-10-6-8-14-7-4-5-9-15(14)17/h4-12H,13H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.009 kcal/mol

Physical Properties
Molecular Weight: 395.411 g/mol	logS: -5.79206	SlogP: 3.6611	Reactive groups: 0

Topological Properties
Globularity: 0.0176773	Sterimol/B1: 2.55092	Sterimol/B2: 2.67392	Sterimol/B3: 3.50943
Sterimol/B4: 9.35671	Sterimol/L: 20.3733

Surface and Volume Properties
Accessible surface: 688.459	Positive charged surface: 487.482	Negative charged surface: 191.182	Volume: 369.625
Hydrophobic surface: 596.453	Hydrophilic surface: 92.006

Pharmacophoric Properties
Hydrogen bond donors: 1	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.