MMsINC Database Search


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

MMsINC code: MMs03408671

Type: Neutral
Formula: C₂₄H₂₆O₄

SMILES:

O1c2c(cc(C(C)C)c(c2)C)C(=CC1=O)COC(=O)C(CC)c1ccccc1

InChI:

InChI=1/C24H26O4/c1-5-19(17-9-7-6-8-10-17)24(26)27-14-18-12-23(25)28-22-11-16(4)20(15(2)3)13-21(18)22/h6-13,15,19H,5,14H2,1-4H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.123 kcal/mol

Physical Properties
Molecular Weight: 378.468 g/mol	logS: -7.7134	SlogP: 5.15782	Reactive groups: 0

Topological Properties
Globularity: 0.0464463	Sterimol/B1: 2.98722	Sterimol/B2: 4.39662	Sterimol/B3: 4.50935
Sterimol/B4: 7.28051	Sterimol/L: 17.4

Surface and Volume Properties
Accessible surface: 675.172	Positive charged surface: 408.29	Negative charged surface: 266.882	Volume: 383
Hydrophobic surface: 519.865	Hydrophilic surface: 155.307

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.