MMsINC Database Search


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

MMsINC code: MMs01958869

Type: Ionized
Formula: C₁₆H₁₅O₅-

SMILES:

O1c2c(ccc(OCC(C)=C)c2)C(C)=C(CC(=O)[O-])C1=O

InChI:

InChI=1/C16H16O5/c1-9(2)8-20-11-4-5-12-10(3)13(7-15(17)18)16(19)21-14(12)6-11/h4-6H,1,7-8H2,2-3H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2547 kcal/mol

Physical Properties
Molecular Weight: 287.291 g/mol	logS: -3.81276	SlogP: 1.474	Reactive groups: 0

Topological Properties
Globularity: 0.0246008	Sterimol/B1: 2.04623	Sterimol/B2: 2.3788	Sterimol/B3: 4.10536
Sterimol/B4: 6.60908	Sterimol/L: 17.1788

Surface and Volume Properties
Accessible surface: 520.408	Positive charged surface: 276.678	Negative charged surface: 243.73	Volume: 270.625
Hydrophobic surface: 334.659	Hydrophilic surface: 185.749

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs01958868
IBS-ZINC06645445