MMsINC Database Search


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MMsINC code: MMs00110964

Type: Neutral
Formula: C₂₂H₁₆O₄

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(Oc1ccc(cc1)C(=O)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.083 kcal/mol

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

Topological Properties
Globularity: 0.106342	Sterimol/B1: 3.8026	Sterimol/B2: 4.04019	Sterimol/B3: 5.36783
Sterimol/B4: 6.78005	Sterimol/L: 15.55

Surface and Volume Properties
Accessible surface: 597.698	Positive charged surface: 327.926	Negative charged surface: 269.772	Volume: 325.25
Hydrophobic surface: 535.159	Hydrophilic surface: 62.539

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.