MMsINC Database Search


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

MMsINC code: MMs03207432

Type: Neutral
Formula: C₁₅H₁₈O₄

SMILES:

O1C2C(C(=C)C1=O)C(O)\C=C(\CC\C=C(/C2)\C=O)/C

InChI:

InChI=1/C15H18O4/c1-9-4-3-5-11(8-16)7-13-14(12(17)6-9)10(2)15(18)19-13/h5-6,8,12-14,17H,2-4,7H2,1H3/b9-6-,11-5-/t12-,13+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.281 kcal/mol

Physical Properties
Molecular Weight: 262.305 g/mol	logS: -2.01299	SlogP: 1.7006	Reactive groups: 1

Topological Properties
Globularity: 0.190271	Sterimol/B1: 2.39235	Sterimol/B2: 2.80631	Sterimol/B3: 4.46252
Sterimol/B4: 7.52185	Sterimol/L: 11.9132

Surface and Volume Properties
Accessible surface: 451.191	Positive charged surface: 272.448	Negative charged surface: 178.743	Volume: 256.5
Hydrophobic surface: 252.3	Hydrophilic surface: 198.891

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.