MMsINC Database Search


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

MMsINC code: MMs02421633

Type: Neutral
Formula: C₁₅H₂₀O₃

SMILES:

O1C2\C=C(\C)/C(O)C\C=C(\CCC2C(=C)C1=O)/C

InChI:

InChI=1/C15H20O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5-,10-8+/t12-,13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.158 kcal/mol

Physical Properties
Molecular Weight: 248.322 g/mol	logS: -1.9942	SlogP: 2.5216	Reactive groups: 0

Topological Properties
Globularity: 0.197384	Sterimol/B1: 2.04125	Sterimol/B2: 3.62977	Sterimol/B3: 3.74487
Sterimol/B4: 7.85975	Sterimol/L: 12.2735

Surface and Volume Properties
Accessible surface: 450.707	Positive charged surface: 287.723	Negative charged surface: 162.984	Volume: 249.375
Hydrophobic surface: 288.278	Hydrophilic surface: 162.429

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.