MMsINC Database Search


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

MMsINC code: MMs03265991

Type: Neutral
Formula: C₂₁H₃₀O₅

SMILES:

OC1(CC=C(C)C)C(=O)C(C(=O)C(CC)C)C(=O)C(CC=C(C)C)C1=O

InChI:

InChI=1/C21H30O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h8,10,14-16,26H,7,9,11H2,1-6H3/t14-,15+,16-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7842 kcal/mol

Physical Properties
Molecular Weight: 362.466 g/mol	logS: -4.31957	SlogP: 2.9986	Reactive groups: 0

Topological Properties
Globularity: 0.133305	Sterimol/B1: 2.24904	Sterimol/B2: 3.46957	Sterimol/B3: 4.86831
Sterimol/B4: 11.3261	Sterimol/L: 15.8258

Surface and Volume Properties
Accessible surface: 660.338	Positive charged surface: 418.137	Negative charged surface: 242.201	Volume: 368.5
Hydrophobic surface: 481.299	Hydrophilic surface: 179.039

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs03265994
PUBCHEM-ZINC05424462