MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01944051

Type: Neutral
Formula: C₂₄H₂₁NO₅

SMILES:

O1c2c(cccc2C)C(=O)c2c1cc(OCC(=O)Nc1cc(ccc1C)C)cc2O

InChI:

InChI=1/C24H21NO5/c1-13-7-8-14(2)18(9-13)25-21(27)12-29-16-10-19(26)22-20(11-16)30-24-15(3)5-4-6-17(24)23(22)28/h4-11,26H,12H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.612 kcal/mol

Physical Properties
Molecular Weight: 403.434 g/mol	logS: -6.48636	SlogP: 4.67166	Reactive groups: 0

Topological Properties
Globularity: 0.0157111	Sterimol/B1: 2.16148	Sterimol/B2: 2.26444	Sterimol/B3: 4.07655
Sterimol/B4: 8.34727	Sterimol/L: 20.7408

Surface and Volume Properties
Accessible surface: 686.942	Positive charged surface: 421.563	Negative charged surface: 265.379	Volume: 379.875
Hydrophobic surface: 570.981	Hydrophilic surface: 115.961

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.