MMsINC Database Search


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

MMsINC code: MMs03311098

Type: Neutral
Formula: C₁₇H₂₄O₄

SMILES:

OC1(\C=C\C(=C/C(OCC)=O)\C)C(CC(=O)C=C1C)(C)C

InChI:

InChI=1/C17H24O4/c1-6-21-15(19)9-12(2)7-8-17(20)13(3)10-14(18)11-16(17,4)5/h7-10,20H,6,11H2,1-5H3/b8-7+,12-9-/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8921 kcal/mol

Physical Properties
Molecular Weight: 292.375 g/mol	logS: -2.95561	SlogP: 2.7284	Reactive groups: 1

Topological Properties
Globularity: 0.153936	Sterimol/B1: 3.00899	Sterimol/B2: 4.18418	Sterimol/B3: 4.42239
Sterimol/B4: 6.29538	Sterimol/L: 16.0255

Surface and Volume Properties
Accessible surface: 545.103	Positive charged surface: 351.819	Negative charged surface: 193.284	Volume: 298.125
Hydrophobic surface: 399.483	Hydrophilic surface: 145.62

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

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.