MMsINC Database Search


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

MMsINC code: MMs01553888

Type: Neutral
Formula: C₂₄H₂₁NO₅

SMILES:

O(C(=O)C)c1ccc(cc1)-c1ccc(cc1)C(OCC(=O)Nc1cc(ccc1)C)=O

InChI:

InChI=1/C24H21NO5/c1-16-4-3-5-21(14-16)25-23(27)15-29-24(28)20-8-6-18(7-9-20)19-10-12-22(13-11-19)30-17(2)26/h3-14H,15H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.837 kcal/mol

Physical Properties
Molecular Weight: 403.434 g/mol	logS: -7.01686	SlogP: 4.38282	Reactive groups: 0

Topological Properties
Globularity: 0.0103698	Sterimol/B1: 2.44203	Sterimol/B2: 3.74562	Sterimol/B3: 3.95975
Sterimol/B4: 6.10666	Sterimol/L: 24.6044

Surface and Volume Properties
Accessible surface: 729.38	Positive charged surface: 397.07	Negative charged surface: 321.531	Volume: 385.375
Hydrophobic surface: 600.557	Hydrophilic surface: 128.823

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.