MMsINC Database Search


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

MMsINC code: MMs03203512

Type: Tautomer
Formula: C₁₇H₁₆O₅

SMILES:

O(C)c1cc(OC)cc(O)c1C(=O)\C=C(/O)\c1ccccc1

InChI:

InChI=1/C17H16O5/c1-21-12-8-14(19)17(16(9-12)22-2)15(20)10-13(18)11-6-4-3-5-7-11/h3-10,18-19H,1-2H3/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.439 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -3.3764	SlogP: 3.1912	Reactive groups: 1

Topological Properties
Globularity: 0.114178	Sterimol/B1: 2.87885	Sterimol/B2: 3.67805	Sterimol/B3: 5.20257
Sterimol/B4: 7.11761	Sterimol/L: 16.7354

Surface and Volume Properties
Accessible surface: 549.302	Positive charged surface: 367.375	Negative charged surface: 181.928	Volume: 282.625
Hydrophobic surface: 435.486	Hydrophilic surface: 113.816

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:

Parent related molecule:

MMs03203511
PUBCHEM-ZINC05115702