MMsINC Database Search


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

MMsINC code: MMs02253740

Type: Neutral
Formula: C₁₆H₁₄O₆

SMILES:

O(C)c1cc(ccc1OC)-c1cccc(C(O)=O)c1C(O)=O

InChI:

InChI=1/C16H14O6/c1-21-12-7-6-9(8-13(12)22-2)10-4-3-5-11(15(17)18)14(10)16(19)20/h3-8H,1-2H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.147 kcal/mol

Physical Properties
Molecular Weight: 302.282 g/mol	logS: -3.85082	SlogP: 2.7672	Reactive groups: 0

Topological Properties
Globularity: 0.0920733	Sterimol/B1: 2.436	Sterimol/B2: 2.7931	Sterimol/B3: 4.29308
Sterimol/B4: 7.14572	Sterimol/L: 15.037

Surface and Volume Properties
Accessible surface: 520.526	Positive charged surface: 348.316	Negative charged surface: 168.237	Volume: 269.125
Hydrophobic surface: 348.817	Hydrophilic surface: 171.709

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs02253741
NCID-ZINC01600643