MMsINC Database Search


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

MMsINC code: MMs01493997

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

Oc1cc(O)ccc1C(OCC(=O)c1cc(ccc1C)C)=O

InChI:

InChI=1/C17H16O5/c1-10-3-4-11(2)14(7-10)16(20)9-22-17(21)13-6-5-12(18)8-15(13)19/h3-8,18-19H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4012 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -4.0898	SlogP: 2.75434	Reactive groups: 0

Topological Properties
Globularity: 0.00960266	Sterimol/B1: 2.09431	Sterimol/B2: 2.16185	Sterimol/B3: 2.58804
Sterimol/B4: 7.55838	Sterimol/L: 17.155

Surface and Volume Properties
Accessible surface: 545.313	Positive charged surface: 330.813	Negative charged surface: 214.5	Volume: 283.75
Hydrophobic surface: 395.662	Hydrophilic surface: 149.651

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.