MMsINC Database Search


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

MMsINC code: MMs03498390

Type: Neutral
Formula: C₂₀H₂₈O₄

SMILES:

OC1=C(C(C)C)C(=O)C2=C(C1=O)C1(C(C(CCC1)(C)C)C(O)C2)C

InChI:

InChI=1/C20H28O4/c1-10(2)13-15(22)11-9-12(21)18-19(3,4)7-6-8-20(18,5)14(11)17(24)16(13)23/h10,12,18,21,23H,6-9H2,1-5H3/t12-,18+,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.761 kcal/mol

Physical Properties
Molecular Weight: 332.44 g/mol	logS: -5.25733	SlogP: 3.5001	Reactive groups: 1

Topological Properties
Globularity: 0.125777	Sterimol/B1: 2.8571	Sterimol/B2: 3.50667	Sterimol/B3: 4.77093
Sterimol/B4: 5.50078	Sterimol/L: 14.4346

Surface and Volume Properties
Accessible surface: 531.379	Positive charged surface: 377.915	Negative charged surface: 153.464	Volume: 328.5
Hydrophobic surface: 340.329	Hydrophilic surface: 191.05

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03498391
PUBCHEM-ZINC06023123