MMsINC Database Search


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

MMsINC code: MMs01870994

Type: Neutral
Formula: C₂₂H₁₈O₅

SMILES:

o1c(ccc1C(c1oc(cc1)C)c1oc(cc1)C)-c1ccccc1C(O)=O

InChI:

InChI=1/C22H18O5/c1-13-7-9-18(25-13)21(19-10-8-14(2)26-19)20-12-11-17(27-20)15-5-3-4-6-16(15)22(23)24/h3-12,21H,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7679 kcal/mol

Physical Properties
Molecular Weight: 362.381 g/mol	logS: -7.07634	SlogP: 5.62784	Reactive groups: 0

Topological Properties
Globularity: 0.309498	Sterimol/B1: 2.08085	Sterimol/B2: 2.53407	Sterimol/B3: 8.12833
Sterimol/B4: 9.17124	Sterimol/L: 13.3519

Surface and Volume Properties
Accessible surface: 621.045	Positive charged surface: 355.729	Negative charged surface: 265.316	Volume: 344.625
Hydrophobic surface: 563.148	Hydrophilic surface: 57.897

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs01870995
IBS-ZINC03848501