MMsINC Database Search


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MMsINC code: MMs01259710

Type: Neutral
Formula: C₂₃H₂₃NO₆

SMILES:

o1nc(C)c(COc2ccc(cc2)C(OCc2cc(ccc2OC)C(=O)C)=O)c1C

InChI:

InChI=1/C23H23NO6/c1-14-21(16(3)30-24-14)13-28-20-8-5-17(6-9-20)23(26)29-12-19-11-18(15(2)25)7-10-22(19)27-4/h5-11H,12-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.709 kcal/mol

Physical Properties
Molecular Weight: 409.438 g/mol	logS: -4.98857	SlogP: 4.97144	Reactive groups: 0

Topological Properties
Globularity: 0.0495035	Sterimol/B1: 2.06729	Sterimol/B2: 5.98672	Sterimol/B3: 6.16686
Sterimol/B4: 7.15981	Sterimol/L: 19.7921

Surface and Volume Properties
Accessible surface: 717.67	Positive charged surface: 428.05	Negative charged surface: 289.621	Volume: 391
Hydrophobic surface: 597.98	Hydrophilic surface: 119.69

Pharmacophoric Properties
Hydrogen bond donors: 0	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.