MMsINC Database Search


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

MMsINC code: MMs02565995

Type: Neutral
Formula: C₂₄H₂₁NO₆

SMILES:

O1c2c(ccc(c2)C)C(=O)C(OCC(=O)Nc2ccccc2OCC)=C1c1occc1

InChI:

InChI=1/C24H21NO6/c1-3-28-18-8-5-4-7-17(18)25-21(26)14-30-24-22(27)16-11-10-15(2)13-20(16)31-23(24)19-9-6-12-29-19/h4-13H,3,14H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.716 kcal/mol

Physical Properties
Molecular Weight: 419.433 g/mol	logS: -7.23441	SlogP: 4.58592	Reactive groups: 1

Topological Properties
Globularity: 0.0919024	Sterimol/B1: 2.25459	Sterimol/B2: 4.85714	Sterimol/B3: 6.35641
Sterimol/B4: 7.27685	Sterimol/L: 19.2614

Surface and Volume Properties
Accessible surface: 721.682	Positive charged surface: 438.824	Negative charged surface: 282.858	Volume: 389
Hydrophobic surface: 616.438	Hydrophilic surface: 105.244

Pharmacophoric Properties
Hydrogen bond donors: 1	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.