MMsINC Database Search


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MMsINC code: MMs01483111

Type: Neutral
Formula: C₂₂H₁₆O₄

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)COC(=O)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.657 kcal/mol

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

Topological Properties
Globularity: 0.0127822	Sterimol/B1: 2.51416	Sterimol/B2: 2.94076	Sterimol/B3: 5.27444
Sterimol/B4: 5.87767	Sterimol/L: 17.5959

Surface and Volume Properties
Accessible surface: 589.581	Positive charged surface: 298.257	Negative charged surface: 282.885	Volume: 323.875
Hydrophobic surface: 483.23	Hydrophilic surface: 106.351

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.