MMsINC Database Search


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

MMsINC code: MMs01742964

Type: Neutral
Formula: C₁₅H₂₀O₅

SMILES:

O(C)c1cc(ccc1OC)C1(CCC(O)CC1)C(O)=O

InChI:

InChI=1/C15H20O5/c1-19-12-4-3-10(9-13(12)20-2)15(14(17)18)7-5-11(16)6-8-15/h3-4,9,11,16H,5-8H2,1-2H3,(H,17,18)/t11-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1599 kcal/mol

Physical Properties
Molecular Weight: 280.32 g/mol	logS: -2.01901	SlogP: 1.9611	Reactive groups: 0

Topological Properties
Globularity: 0.103596	Sterimol/B1: 2.16836	Sterimol/B2: 3.10584	Sterimol/B3: 4.36629
Sterimol/B4: 7.35099	Sterimol/L: 14.613

Surface and Volume Properties
Accessible surface: 494.979	Positive charged surface: 377.197	Negative charged surface: 117.782	Volume: 263.625
Hydrophobic surface: 363.421	Hydrophilic surface: 131.558

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs01742965
IBS-ZINC00507757