MMsINC Database Search


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MMsINC code: MMs02657202

Type: Neutral
Formula: C₂₃H₁₄O₃

SMILES:

o1c2c(cc(O)c3c2cccc3)c(C=O)c1-c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H14O3/c24-13-20-19-12-21(25)17-7-3-4-8-18(17)23(19)26-22(20)16-10-9-14-5-1-2-6-15(14)11-16/h1-13,25H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2298 kcal/mol

Physical Properties
Molecular Weight: 338.362 g/mol	logS: -8.62531	SlogP: 5.9243	Reactive groups: 1

Topological Properties
Globularity: 0.0360665	Sterimol/B1: 2.92642	Sterimol/B2: 3.5557	Sterimol/B3: 4.56874
Sterimol/B4: 5.36973	Sterimol/L: 17.511

Surface and Volume Properties
Accessible surface: 571.358	Positive charged surface: 305.955	Negative charged surface: 239.793	Volume: 318.875
Hydrophobic surface: 476.179	Hydrophilic surface: 95.179

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.