MMsINC Database Search


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MMsINC code: MMs01492811

Type: Neutral
Formula: C₂₄H₂₃NO₆

SMILES:

O(C)c1cc(ccc1OC)CNC(=O)COC(=O)c1ccc(cc1)-c1ccc(O)cc1

InChI:

InChI=1/C24H23NO6/c1-29-21-12-3-16(13-22(21)30-2)14-25-23(27)15-31-24(28)19-6-4-17(5-7-19)18-8-10-20(26)11-9-18/h3-13,26H,14-15H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.22 kcal/mol

Physical Properties
Molecular Weight: 421.449 g/mol	logS: -5.87227	SlogP: 3.816	Reactive groups: 0

Topological Properties
Globularity: 0.0354183	Sterimol/B1: 2.36313	Sterimol/B2: 3.25614	Sterimol/B3: 4.43047
Sterimol/B4: 6.62763	Sterimol/L: 25.2428

Surface and Volume Properties
Accessible surface: 760.13	Positive charged surface: 489.76	Negative charged surface: 258.878	Volume: 399
Hydrophobic surface: 593.244	Hydrophilic surface: 166.886

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.