MMsINC Database Search


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

MMsINC code: MMs00013023

Type: Neutral
Formula: C₂₃H₂₄O₄

SMILES:

O(C(=O)C(C)=C)c1ccc(cc1)C(C)(C)c1ccc(OC(=O)C(C)=C)cc1

InChI:

InChI=1/C23H24O4/c1-15(2)21(24)26-19-11-7-17(8-12-19)23(5,6)18-9-13-20(14-10-18)27-22(25)16(3)4/h7-14H,1,3H2,2,4-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.41 kcal/mol

Physical Properties
Molecular Weight: 364.441 g/mol	logS: -6.25038	SlogP: 4.9755	Reactive groups: 0

Topological Properties
Globularity: 0.0559195	Sterimol/B1: 3.29992	Sterimol/B2: 3.93775	Sterimol/B3: 4.0761
Sterimol/B4: 7.20301	Sterimol/L: 19.8307

Surface and Volume Properties
Accessible surface: 674.466	Positive charged surface: 388.157	Negative charged surface: 286.309	Volume: 371.25
Hydrophobic surface: 512.974	Hydrophilic surface: 161.492

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.