MMsINC Database Search


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MMsINC code: MMs02664522

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

O(Cc1ccccc1)c1ccccc1/C(=C\OC)/C(OC)=O

InChI:

InChI=1/C18H18O4/c1-20-13-16(18(19)21-2)15-10-6-7-11-17(15)22-12-14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5677 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -3.88791	SlogP: 3.6923	Reactive groups: 0

Topological Properties
Globularity: 0.406157	Sterimol/B1: 2.19878	Sterimol/B2: 3.17605	Sterimol/B3: 7.34618
Sterimol/B4: 8.87255	Sterimol/L: 13.2064

Surface and Volume Properties
Accessible surface: 574.317	Positive charged surface: 395.011	Negative charged surface: 179.306	Volume: 297.25
Hydrophobic surface: 534.628	Hydrophilic surface: 39.689

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.