MMsINC Database Search


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MMsINC code: MMs00645807

Type: Neutral
Formula: C₂₃H₁₆O₄

SMILES:

O1c2c(cccc2)C(=O)C(OC(=O)c2ccccc2)=C1c1ccc(cc1)C

InChI:

InChI=1/C23H16O4/c1-15-11-13-16(14-12-15)21-22(27-23(25)17-7-3-2-4-8-17)20(24)18-9-5-6-10-19(18)26-21/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.494 kcal/mol

Physical Properties
Molecular Weight: 356.377 g/mol	logS: -7.1725	SlogP: 4.79592	Reactive groups: 1

Topological Properties
Globularity: 0.0885361	Sterimol/B1: 2.40901	Sterimol/B2: 3.48904	Sterimol/B3: 3.88185
Sterimol/B4: 9.4533	Sterimol/L: 15.8006

Surface and Volume Properties
Accessible surface: 607.591	Positive charged surface: 328.634	Negative charged surface: 278.957	Volume: 340.375
Hydrophobic surface: 551.948	Hydrophilic surface: 55.643

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.