MMsINC Database Search


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

MMsINC code: MMs02176935

Type: Neutral
Formula: C₂₅H₂₄O₆

SMILES:

O(CC#C)c1c(C)c(O)c(cc1Cc1cc(C(=O)C)c(O)c(C)c1OCC#C)C(=O)C

InChI:

InChI=1/C25H24O6/c1-7-9-30-24-14(3)22(28)20(16(5)26)12-18(24)11-19-13-21(17(6)27)23(29)15(4)25(19)31-10-8-2/h1-2,12-13,28-29H,9-11H2,3-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.577 kcal/mol

Physical Properties
Molecular Weight: 420.461 g/mol	logS: -5.34745	SlogP: 3.73463	Reactive groups: 0

Topological Properties
Globularity: 0.429355	Sterimol/B1: 4.60042	Sterimol/B2: 4.77018	Sterimol/B3: 6.44185
Sterimol/B4: 7.652	Sterimol/L: 13.6907

Surface and Volume Properties
Accessible surface: 710.341	Positive charged surface: 375.683	Negative charged surface: 334.658	Volume: 412.125
Hydrophobic surface: 518.066	Hydrophilic surface: 192.275

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.