MMsINC Database Search


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MMsINC code: MMs01332241

Type: Neutral
Formula: C₂₃H₂₃NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(OCC(=O)Nc1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C23H23NO6/c1-27-19-11-15(12-20(28-2)23(19)29-3)13-22(26)30-14-21(25)24-18-10-6-8-16-7-4-5-9-17(16)18/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)=146.519 kcal/mol

Physical Properties
Molecular Weight: 409.438 g/mol	logS: -5.85353	SlogP: 3.58997	Reactive groups: 1

Topological Properties
Globularity: 0.0425887	Sterimol/B1: 2.16052	Sterimol/B2: 2.65671	Sterimol/B3: 5.14438
Sterimol/B4: 9.21027	Sterimol/L: 21.5317

Surface and Volume Properties
Accessible surface: 726.761	Positive charged surface: 523.958	Negative charged surface: 193.36	Volume: 385.375
Hydrophobic surface: 630.759	Hydrophilic surface: 96.002

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.