MMsINC Database Search


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MMsINC code: MMs01176144

Type: Neutral
Formula: C₂₅H₂₃NO₅

SMILES:

O1c2c(OC1)cccc2CN(C(=O)CCc1cc2OCOc2cc1)c1ccccc1C

InChI:

InChI=1/C25H23NO5/c1-17-5-2-3-7-20(17)26(14-19-6-4-8-22-25(19)31-16-29-22)24(27)12-10-18-9-11-21-23(13-18)30-15-28-21/h2-9,11,13H,10,12,14-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.531 kcal/mol

Physical Properties
Molecular Weight: 417.461 g/mol	logS: -5.03084	SlogP: 4.88479	Reactive groups: 0

Topological Properties
Globularity: 0.158938	Sterimol/B1: 2.57648	Sterimol/B2: 5.72268	Sterimol/B3: 5.97016
Sterimol/B4: 6.77929	Sterimol/L: 16.3006

Surface and Volume Properties
Accessible surface: 655.946	Positive charged surface: 434.55	Negative charged surface: 221.395	Volume: 392.5
Hydrophobic surface: 536.265	Hydrophilic surface: 119.681

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: 0

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Ions/Tautomers related molecules: no related molecules available.