MMsINC Database Search


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MMsINC code: MMs00674125

Type: Neutral
Formula: C₂₃H₁₈O₄

SMILES:

O1C=C(Oc2ccc(cc2)-c2ccccc2)C(=O)c2cc(CC)c(O)cc12

InChI:

InChI=1/C23H18O4/c1-2-15-12-19-21(13-20(15)24)26-14-22(23(19)25)27-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-14,24H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.315 kcal/mol

Physical Properties
Molecular Weight: 358.393 g/mol	logS: -7.04065	SlogP: 5.11707	Reactive groups: 1

Topological Properties
Globularity: 0.04644	Sterimol/B1: 2.90136	Sterimol/B2: 3.94111	Sterimol/B3: 4.71621
Sterimol/B4: 5.01558	Sterimol/L: 20.6484

Surface and Volume Properties
Accessible surface: 616.878	Positive charged surface: 329.95	Negative charged surface: 276.928	Volume: 342
Hydrophobic surface: 512.303	Hydrophilic surface: 104.575

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.