MMsINC Database Search


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

MMsINC code: MMs02482760

Type: Neutral
Formula: C₂₀H₂₈O₄

SMILES:

o1c2c(CC3(C(CCC(OC(=O)CC(C)C)C3C)C2=O)C)c(c1)C

InChI:

InChI=1/C20H28O4/c1-11(2)8-17(21)24-16-7-6-15-18(22)19-14(12(3)10-23-19)9-20(15,5)13(16)4/h10-11,13,15-16H,6-9H2,1-5H3/t13-,15-,16-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.364 kcal/mol

Physical Properties
Molecular Weight: 332.44 g/mol	logS: -4.73739	SlogP: 4.33709	Reactive groups: 1

Topological Properties
Globularity: 0.153561	Sterimol/B1: 2.25488	Sterimol/B2: 4.37359	Sterimol/B3: 4.41685
Sterimol/B4: 7.08797	Sterimol/L: 15.8542

Surface and Volume Properties
Accessible surface: 572.352	Positive charged surface: 372.685	Negative charged surface: 199.667	Volume: 333.125
Hydrophobic surface: 440.369	Hydrophilic surface: 131.983

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.