MMsINC Database Search


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

MMsINC code: MMs02472641

Type: Neutral
Formula: C₂₃H₂₂O₅

SMILES:

O1c2c(c3OC(=O)C=C(c3c(OC(C)C)c2)c2ccccc2)C(=O)C(C)C1C

InChI:

InChI=1/C23H22O5/c1-12(2)26-17-11-18-21(22(25)13(3)14(4)27-18)23-20(17)16(10-19(24)28-23)15-8-6-5-7-9-15/h5-14H,1-4H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.228 kcal/mol

Physical Properties
Molecular Weight: 378.424 g/mol	logS: -6.16832	SlogP: 4.24149	Reactive groups: 0

Topological Properties
Globularity: 0.0585856	Sterimol/B1: 3.26253	Sterimol/B2: 3.55442	Sterimol/B3: 5.80438
Sterimol/B4: 6.4774	Sterimol/L: 16.1135

Surface and Volume Properties
Accessible surface: 592.259	Positive charged surface: 378.981	Negative charged surface: 213.278	Volume: 361.875
Hydrophobic surface: 422.266	Hydrophilic surface: 169.993

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.