MMsINC Database Search


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MMsINC code: MMs02224290

Type: Neutral
Formula: C₂₂H₁₄O₃

SMILES:

O1c2c(cccc2)C(=O)C(C(=O)c2ccccc2)=C1c1ccccc1

InChI:

InChI=1/C22H14O3/c23-20(15-9-3-1-4-10-15)19-21(24)17-13-7-8-14-18(17)25-22(19)16-11-5-2-6-12-16/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6039 kcal/mol

Physical Properties
Molecular Weight: 326.351 g/mol	logS: -6.65733	SlogP: 4.5559	Reactive groups: 1

Topological Properties
Globularity: 0.16626	Sterimol/B1: 2.12558	Sterimol/B2: 4.22583	Sterimol/B3: 4.42089
Sterimol/B4: 8.05804	Sterimol/L: 14.0063

Surface and Volume Properties
Accessible surface: 554.461	Positive charged surface: 290.501	Negative charged surface: 263.96	Volume: 314
Hydrophobic surface: 499.179	Hydrophilic surface: 55.282

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.