MMsINC Database Search


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

MMsINC code: MMs00836667

Type: Neutral
Formula: C₁₇H₂₀O₅

SMILES:

O(C(C(O)c1cc(OC)c(O)cc1)C)c1ccccc1OC

InChI:

InChI=1/C17H20O5/c1-11(22-15-7-5-4-6-14(15)20-2)17(19)12-8-9-13(18)16(10-12)21-3/h4-11,17-19H,1-3H3/t11-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.401 kcal/mol

Physical Properties
Molecular Weight: 304.342 g/mol	logS: -3.06664	SlogP: 3.0058	Reactive groups: 0

Topological Properties
Globularity: 0.264796	Sterimol/B1: 2.31625	Sterimol/B2: 3.41037	Sterimol/B3: 5.64814
Sterimol/B4: 8.31432	Sterimol/L: 13.1974

Surface and Volume Properties
Accessible surface: 547.251	Positive charged surface: 393.111	Negative charged surface: 154.14	Volume: 296.125
Hydrophobic surface: 431.246	Hydrophilic surface: 116.005

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.