MMsINC Database Search


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

MMsINC code: MMs02330107

Type: Neutral
Formula: C₂₁H₂₈O₄

SMILES:

OC(C(c1cc(C)c(cc1)C)c1cc(C)c(cc1)C)C(O)C(O)CO

InChI:

InChI=1/C21H28O4/c1-12-5-7-16(9-14(12)3)19(21(25)20(24)18(23)11-22)17-8-6-13(2)15(4)10-17/h5-10,18-25H,11H2,1-4H3/t18-,20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.543 kcal/mol

Physical Properties
Molecular Weight: 344.451 g/mol	logS: -4.14789	SlogP: 2.12718	Reactive groups: 0

Topological Properties
Globularity: 0.203198	Sterimol/B1: 3.05252	Sterimol/B2: 5.22791	Sterimol/B3: 5.75008
Sterimol/B4: 6.96203	Sterimol/L: 14.7441

Surface and Volume Properties
Accessible surface: 625.424	Positive charged surface: 402.004	Negative charged surface: 223.42	Volume: 351.875
Hydrophobic surface: 480.864	Hydrophilic surface: 144.56

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.