MMsINC Database Search


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MMsINC code: MMs03203513

Type: Tautomer
Formula: C₁₇H₁₆O₅

SMILES:

O(C)c1cc(OC)cc(O)c1C(=O)CC(=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/h3-9,19H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.709 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -3.40977	SlogP: 2.8651	Reactive groups: 0

Topological Properties
Globularity: 0.00895618	Sterimol/B1: 1.969	Sterimol/B2: 2.37892	Sterimol/B3: 2.443
Sterimol/B4: 8.58342	Sterimol/L: 16.4828

Surface and Volume Properties
Accessible surface: 540.324	Positive charged surface: 370.378	Negative charged surface: 169.946	Volume: 281.625
Hydrophobic surface: 440.741	Hydrophilic surface: 99.583

Pharmacophoric Properties
Hydrogen bond donors: 1	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