MMsINC Database Search


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

MMsINC code: MMs02675434

Type: Neutral
Formula: C₁₆H₁₄O₅

SMILES:

O(C)c1cc(ccc1OC)C(=O)c1ccccc1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6444 kcal/mol

Physical Properties
Molecular Weight: 286.283 g/mol	logS: -3.52785	SlogP: 2.633	Reactive groups: 0

Topological Properties
Globularity: 0.170889	Sterimol/B1: 1.969	Sterimol/B2: 3.65594	Sterimol/B3: 5.58764
Sterimol/B4: 7.5183	Sterimol/L: 13.5676

Surface and Volume Properties
Accessible surface: 509.129	Positive charged surface: 338.603	Negative charged surface: 170.526	Volume: 264.25
Hydrophobic surface: 387.803	Hydrophilic surface: 121.326

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02675435
PUBCHEM-ZINC00400160