MMsINC Database Search


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

MMsINC code: MMs00630080

Type: Neutral
Formula: C₂₁H₁₆O₅

SMILES:

O1c2c(ccc3oc(C(OCC)=O)c(c23)-c2ccccc2)C(=CC1=O)C

InChI:

InChI=1/C21H16O5/c1-3-24-21(23)20-17(13-7-5-4-6-8-13)18-15(25-20)10-9-14-12(2)11-16(22)26-19(14)18/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2224 kcal/mol

Physical Properties
Molecular Weight: 348.354 g/mol	logS: -7.83497	SlogP: 4.5988	Reactive groups: 0

Topological Properties
Globularity: 0.0421542	Sterimol/B1: 2.94212	Sterimol/B2: 3.30031	Sterimol/B3: 3.52124
Sterimol/B4: 9.43954	Sterimol/L: 16.5348

Surface and Volume Properties
Accessible surface: 589.983	Positive charged surface: 361.28	Negative charged surface: 224.122	Volume: 324.875
Hydrophobic surface: 477.643	Hydrophilic surface: 112.34

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.