MMsINC Database Search


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MMsINC code: MMs01484814

Type: Neutral
Formula: C₂₂H₁₆O₄

SMILES:

O1c2c(ccc(c2)C)C(=CC1=O)COC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H16O4/c1-14-9-10-18-16(12-21(23)26-20(18)11-14)13-25-22(24)19-8-4-6-15-5-2-3-7-17(15)19/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.962 kcal/mol

Physical Properties
Molecular Weight: 344.366 g/mol	logS: -7.30846	SlogP: 4.30762	Reactive groups: 0

Topological Properties
Globularity: 0.0037671	Sterimol/B1: 2.46548	Sterimol/B2: 2.51083	Sterimol/B3: 3.87494
Sterimol/B4: 6.98209	Sterimol/L: 18.5191

Surface and Volume Properties
Accessible surface: 593.523	Positive charged surface: 304.518	Negative charged surface: 278.735	Volume: 326.125
Hydrophobic surface: 495.578	Hydrophilic surface: 97.945

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.