MMsINC Database Search


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

MMsINC code: MMs02398461

Type: Neutral
Formula: C₁₉H₂₈O₃

SMILES:

OC1CC2CCC3C(C2(CC1)C)C(=O)CC1(C3CCC1=O)C

InChI:

InChI=1/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12+,13-,14-,17+,18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.976 kcal/mol

Physical Properties
Molecular Weight: 304.43 g/mol	logS: -2.78269	SlogP: 3.1381	Reactive groups: 0

Topological Properties
Globularity: 0.141456	Sterimol/B1: 1.969	Sterimol/B2: 3.96441	Sterimol/B3: 4.89627
Sterimol/B4: 5.11475	Sterimol/L: 13.6011

Surface and Volume Properties
Accessible surface: 486.6	Positive charged surface: 342.689	Negative charged surface: 143.911	Volume: 302.75
Hydrophobic surface: 357.021	Hydrophilic surface: 129.579

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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.