MMsINC Database Search


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MMsINC code: MMs00094282

Type: Neutral
Formula: C₂₃H₁₆O₃

SMILES:

O(C(=O)c1cc(ccc1)C)C=1c2c(cccc2)C(=O)C=1c1ccccc1

InChI:

InChI=1/C23H16O3/c1-15-8-7-11-17(14-15)23(25)26-22-19-13-6-5-12-18(19)21(24)20(22)16-9-3-2-4-10-16/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.762 kcal/mol

Physical Properties
Molecular Weight: 340.378 g/mol	logS: -6.71951	SlogP: 4.91662	Reactive groups: 1

Topological Properties
Globularity: 0.118939	Sterimol/B1: 2.59867	Sterimol/B2: 5.14763	Sterimol/B3: 5.38161
Sterimol/B4: 8.46581	Sterimol/L: 14.7328

Surface and Volume Properties
Accessible surface: 603.381	Positive charged surface: 324.313	Negative charged surface: 279.068	Volume: 332.75
Hydrophobic surface: 543.432	Hydrophilic surface: 59.949

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.