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MMsINC code: MMs03710214

Type: Neutral
Formula: C₂₁H₁₈O₄

SMILES:

O(C)c1ccc(cc1COc1cc2c(cc1)cccc2)\C=C\C(O)=O

InChI:

InChI=1/C21H18O4/c1-24-20-10-6-15(7-11-21(22)23)12-18(20)14-25-19-9-8-16-4-2-3-5-17(16)13-19/h2-13H,14H2,1H3,(H,22,23)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1213 kcal/mol

Physical Properties
Molecular Weight: 334.371 g/mol	logS: -5.60664	SlogP: 4.7916	Reactive groups: 0

Topological Properties
Globularity: 0.00383764	Sterimol/B1: 2.37708	Sterimol/B2: 2.37853	Sterimol/B3: 2.44756
Sterimol/B4: 10.5369	Sterimol/L: 18.3003

Surface and Volume Properties
Accessible surface: 619.165	Positive charged surface: 354.01	Negative charged surface: 254.083	Volume: 325.25
Hydrophobic surface: 507.87	Hydrophilic surface: 111.295

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03710215
PUBCHEM-ZINC06406491