MMsINC Database Search


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

MMsINC code: MMs02642330

Type: Neutral
Formula: C₁₆H₁₄O₅

SMILES:

O1C(C)(C)C1COC1=CC(Oc2c1cc1c(occ1)c2)=O

InChI:

InChI=1/C16H14O5/c1-16(2)14(21-16)8-19-12-7-15(17)20-13-6-11-9(3-4-18-11)5-10(12)13/h3-7,14H,8H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1154 kcal/mol

Physical Properties
Molecular Weight: 286.283 g/mol	logS: -5.24864	SlogP: 2.8867	Reactive groups: 1

Topological Properties
Globularity: 0.0159362	Sterimol/B1: 3.0285	Sterimol/B2: 3.15502	Sterimol/B3: 5.33987
Sterimol/B4: 5.55078	Sterimol/L: 15.7332

Surface and Volume Properties
Accessible surface: 515.248	Positive charged surface: 274.473	Negative charged surface: 234.508	Volume: 262.375
Hydrophobic surface: 408.032	Hydrophilic surface: 107.216

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.