MMsINC Database Search


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

MMsINC code: MMs03782522

Type: Neutral
Formula: C₁₅H₁₆O₅

SMILES:

O1c2c(C(O)CC1C1CCC(=O)C=C1)c(O)cc(O)c2

InChI:

InChI=1/C15H16O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1,3,5-6,8,12-13,17-19H,2,4,7H2/t8-,12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8108 kcal/mol

Physical Properties
Molecular Weight: 276.288 g/mol	logS: -1.65917	SlogP: 1.9131	Reactive groups: 1

Topological Properties
Globularity: 0.105578	Sterimol/B1: 3.75943	Sterimol/B2: 4.12129	Sterimol/B3: 4.1274
Sterimol/B4: 5.93889	Sterimol/L: 13.4798

Surface and Volume Properties
Accessible surface: 479.477	Positive charged surface: 317.004	Negative charged surface: 162.473	Volume: 249.625
Hydrophobic surface: 293.645	Hydrophilic surface: 185.832

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.