MMsINC Database Search


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MMsINC code: MMs02290427

Type: Neutral
Formula: C₁₅H₁₆O₅

SMILES:

O1C(=C(CC)C(O)=CC1=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C15H16O5/c1-4-10-11(16)8-14(17)20-15(10)9-5-6-12(18-2)13(7-9)19-3/h5-8,16H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.896 kcal/mol

Physical Properties
Molecular Weight: 276.288 g/mol	logS: -3.61986	SlogP: 2.8236	Reactive groups: 0

Topological Properties
Globularity: 0.165342	Sterimol/B1: 2.08656	Sterimol/B2: 2.77208	Sterimol/B3: 6.24851
Sterimol/B4: 6.59854	Sterimol/L: 13.9801

Surface and Volume Properties
Accessible surface: 500.347	Positive charged surface: 354.961	Negative charged surface: 145.386	Volume: 258
Hydrophobic surface: 357.851	Hydrophilic surface: 142.496

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.