MMsINC Database Search


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MMsINC code: MMs01460247

Type: Neutral
Formula: C₂₃H₂₃NO₆

SMILES:

O(C)c1cc2c(cc1C(OCC(=O)NCc1cc(OC)c(OC)cc1)=O)cccc2

InChI:

InChI=1/C23H23NO6/c1-27-19-9-8-15(10-21(19)29-3)13-24-22(25)14-30-23(26)18-11-16-6-4-5-7-17(16)12-20(18)28-2/h4-12H,13-14H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.869 kcal/mol

Physical Properties
Molecular Weight: 409.438 g/mol	logS: -5.7361	SlogP: 3.6052	Reactive groups: 0

Topological Properties
Globularity: 0.0521796	Sterimol/B1: 2.40494	Sterimol/B2: 5.2022	Sterimol/B3: 6.51288
Sterimol/B4: 7.13995	Sterimol/L: 22.1315

Surface and Volume Properties
Accessible surface: 741.907	Positive charged surface: 526.828	Negative charged surface: 203.039	Volume: 386
Hydrophobic surface: 628.816	Hydrophilic surface: 113.091

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.