MMsINC Database Search


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MMsINC code: MMs00101438

Type: Neutral
Formula: C₂₂H₁₆O₄

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(Oc1cc(ccc1)C(=O)C)=O

InChI:

InChI=1/C22H16O4/c1-14(23)15-7-6-8-16(13-15)25-22(24)21-17-9-2-4-11-19(17)26-20-12-5-3-10-18(20)21/h2-13,21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.753 kcal/mol

Physical Properties
Molecular Weight: 344.366 g/mol	logS: -6.06409	SlogP: 4.7324	Reactive groups: 0

Topological Properties
Globularity: 0.202309	Sterimol/B1: 2.51217	Sterimol/B2: 5.61028	Sterimol/B3: 6.50967
Sterimol/B4: 6.62438	Sterimol/L: 14.1467

Surface and Volume Properties
Accessible surface: 594.611	Positive charged surface: 325.992	Negative charged surface: 268.619	Volume: 326.875
Hydrophobic surface: 533.728	Hydrophilic surface: 60.883

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.