MMsINC Database Search


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

MMsINC code: MMs03374966

Type: Neutral
Formula: C₂₀H₂₂O₄

SMILES:

O1CC=2C3CC(=O)c4c(ccc(C(C)C)c4O)C3(CCC=2C1=O)C

InChI:

InChI=1/C20H22O4/c1-10(2)11-4-5-14-17(18(11)22)16(21)8-15-13-9-24-19(23)12(13)6-7-20(14,15)3/h4-5,10,15,22H,6-9H2,1-3H3/t15-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8223 kcal/mol

Physical Properties
Molecular Weight: 326.392 g/mol	logS: -4.67224	SlogP: 3.6231	Reactive groups: 0

Topological Properties
Globularity: 0.079073	Sterimol/B1: 2.48394	Sterimol/B2: 3.75074	Sterimol/B3: 4.8229
Sterimol/B4: 5.54837	Sterimol/L: 15.6377

Surface and Volume Properties
Accessible surface: 528.459	Positive charged surface: 342.422	Negative charged surface: 186.036	Volume: 310.75
Hydrophobic surface: 320.288	Hydrophilic surface: 208.171

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.