MMsINC Database Search


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

MMsINC code: MMs01879027

Type: Neutral
Formula: C₂₁H₁₄O₆

SMILES:

O1c2c(C(=O)c3c1cccc3)c(O)cc(OCc1ccc(cc1)C(O)=O)c2

InChI:

InChI=1/C21H14O6/c22-16-9-14(26-11-12-5-7-13(8-6-12)21(24)25)10-18-19(16)20(23)15-3-1-2-4-17(15)27-18/h1-10,22H,11H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.103 kcal/mol

Physical Properties
Molecular Weight: 362.337 g/mol	logS: -5.43237	SlogP: 4.2725	Reactive groups: 0

Topological Properties
Globularity: 0.0307899	Sterimol/B1: 3.26233	Sterimol/B2: 3.95489	Sterimol/B3: 3.97235
Sterimol/B4: 5.82819	Sterimol/L: 20.16

Surface and Volume Properties
Accessible surface: 611.24	Positive charged surface: 339.313	Negative charged surface: 271.927	Volume: 320.5
Hydrophobic surface: 429.896	Hydrophilic surface: 181.344

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01879028
IBS-ZINC04083922