MMsINC Database Search


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

MMsINC code: MMs00627577

Type: Neutral
Formula: C₁₈H₁₆O₅

SMILES:

O1c2c(ccc(O)c2)C(=O)C(Oc2ccc(OCC)cc2)=C1C

InChI:

InChI=1/C18H16O5/c1-3-21-13-5-7-14(8-6-13)23-18-11(2)22-16-10-12(19)4-9-15(16)17(18)20/h4-10,19H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8295 kcal/mol

Physical Properties
Molecular Weight: 312.321 g/mol	logS: -4.62233	SlogP: 3.6765	Reactive groups: 1

Topological Properties
Globularity: 0.100774	Sterimol/B1: 2.45381	Sterimol/B2: 3.257	Sterimol/B3: 4.78933
Sterimol/B4: 6.89871	Sterimol/L: 16.4763

Surface and Volume Properties
Accessible surface: 557.293	Positive charged surface: 334.006	Negative charged surface: 223.287	Volume: 291.625
Hydrophobic surface: 440.412	Hydrophilic surface: 116.881

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.