MMsINC Database Search


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

MMsINC code: MMs02275953

Type: Neutral
Formula: C₂₀H₂₆O₄

SMILES:

OC1=C(C(C)C)C(=O)c2c(C1=O)c(CCCC(O)(C)C)c(cc2)C

InChI:

InChI=1/C20H26O4/c1-11(2)15-17(21)14-9-8-12(3)13(7-6-10-20(4,5)24)16(14)19(23)18(15)22/h8-9,11,22,24H,6-7,10H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.861 kcal/mol

Physical Properties
Molecular Weight: 330.424 g/mol	logS: -5.04865	SlogP: 3.93569	Reactive groups: 1

Topological Properties
Globularity: 0.0741201	Sterimol/B1: 2.31871	Sterimol/B2: 3.28719	Sterimol/B3: 3.5553
Sterimol/B4: 8.22608	Sterimol/L: 15.7528

Surface and Volume Properties
Accessible surface: 579.287	Positive charged surface: 374.784	Negative charged surface: 204.503	Volume: 333.375
Hydrophobic surface: 394.282	Hydrophilic surface: 185.005

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.