MMsINC Database Search


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

MMsINC code: MMs02382971

Type: Neutral
Formula: C₂₁H₂₈O₃

SMILES:

O=C1CC2C(CCCC2(c2c1cc(cc2)C(C)C)C)(C(OC)=O)C

InChI:

InChI=1/C21H28O3/c1-13(2)14-7-8-16-15(11-14)17(22)12-18-20(16,3)9-6-10-21(18,4)19(23)24-5/h7-8,11,13,18H,6,9-10,12H2,1-5H3/t18-,20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.725 kcal/mol

Physical Properties
Molecular Weight: 328.452 g/mol	logS: -5.78697	SlogP: 4.6335	Reactive groups: 0

Topological Properties
Globularity: 0.118317	Sterimol/B1: 2.03814	Sterimol/B2: 3.60363	Sterimol/B3: 5.44888
Sterimol/B4: 5.53728	Sterimol/L: 16.536

Surface and Volume Properties
Accessible surface: 563.097	Positive charged surface: 394.056	Negative charged surface: 169.041	Volume: 336.875
Hydrophobic surface: 435.209	Hydrophilic surface: 127.888

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