MMsINC Database Search


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MMsINC code: MMs01484431

Type: Neutral
Formula: C₂₃H₂₃NO₆

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)COC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C23H23NO6/c1-28-20-8-7-15(11-21(20)29-2)9-10-24-22(26)14-30-23(27)18-12-16-5-3-4-6-17(16)13-19(18)25/h3-8,11-13,25H,9-10,14H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.379 kcal/mol

Physical Properties
Molecular Weight: 409.438 g/mol	logS: -5.38524	SlogP: 3.07827	Reactive groups: 0

Topological Properties
Globularity: 0.0510792	Sterimol/B1: 2.36077	Sterimol/B2: 3.76334	Sterimol/B3: 6.81361
Sterimol/B4: 7.18874	Sterimol/L: 21.988

Surface and Volume Properties
Accessible surface: 731.983	Positive charged surface: 497.774	Negative charged surface: 223.794	Volume: 387.375
Hydrophobic surface: 583.914	Hydrophilic surface: 148.069

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.