MMsINC Database Search


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

MMsINC code: MMs03539531

Type: Neutral
Formula: C₁₅H₁₄O₄

SMILES:

O1CC(Cc2cc(O)c(O)cc12)c1ccc(O)cc1

InChI:

InChI=1/C15H14O4/c16-12-3-1-9(2-4-12)11-5-10-6-13(17)14(18)7-15(10)19-8-11/h1-4,6-7,11,16-18H,5,8H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3528 kcal/mol

Physical Properties
Molecular Weight: 258.273 g/mol	logS: -2.23721	SlogP: 2.52207	Reactive groups: 0

Topological Properties
Globularity: 0.0747573	Sterimol/B1: 2.44857	Sterimol/B2: 3.64514	Sterimol/B3: 4.11421
Sterimol/B4: 4.92687	Sterimol/L: 15.3625

Surface and Volume Properties
Accessible surface: 468.942	Positive charged surface: 300.815	Negative charged surface: 168.127	Volume: 239.125
Hydrophobic surface: 310.347	Hydrophilic surface: 158.595

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.