MMsINC Database Search


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MMsINC code: MMs03537868

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

Oc1cc(ccc1O)C#CC\C=C\c1cc(O)c(O)cc1

InChI:

InChI=1/C17H14O4/c18-14-8-6-12(10-16(14)20)4-2-1-3-5-13-7-9-15(19)17(21)11-13/h2,4,6-11,18-21H,1H2/b4-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2175 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -3.93487	SlogP: 2.96401	Reactive groups: 0

Topological Properties
Globularity: 0.0419091	Sterimol/B1: 2.44058	Sterimol/B2: 4.37641	Sterimol/B3: 4.6593
Sterimol/B4: 5.00579	Sterimol/L: 17.1274

Surface and Volume Properties
Accessible surface: 556.524	Positive charged surface: 329.266	Negative charged surface: 227.259	Volume: 272.25
Hydrophobic surface: 338.154	Hydrophilic surface: 218.37

Pharmacophoric Properties
Hydrogen bond donors: 4	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.