MMsINC Database Search


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

MMsINC code: MMs01880215

Type: Neutral
Formula: C₂₄H₂₃NO₆

SMILES:

O1c2c(cc3c(occ3C)c2C)C(C)=C(CC(=O)Nc2ccc(OC)cc2OC)C1=O

InChI:

InChI=1/C24H23NO6/c1-12-11-30-22-14(3)23-17(9-16(12)22)13(2)18(24(27)31-23)10-21(26)25-19-7-6-15(28-4)8-20(19)29-5/h6-9,11H,10H2,1-5H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.785 kcal/mol

Physical Properties
Molecular Weight: 421.449 g/mol	logS: -6.85637	SlogP: 4.78814	Reactive groups: 0

Topological Properties
Globularity: 0.113327	Sterimol/B1: 2.46083	Sterimol/B2: 3.57214	Sterimol/B3: 6.73503
Sterimol/B4: 7.42179	Sterimol/L: 18.3905

Surface and Volume Properties
Accessible surface: 704.426	Positive charged surface: 474.824	Negative charged surface: 223.796	Volume: 393.375
Hydrophobic surface: 605.85	Hydrophilic surface: 98.576

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.