MMsINC Database Search


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MMsINC code: MMs01591479

Type: Neutral
Formula: C₂₃H₁₈O₅

SMILES:

O(C(=O)C)c1ccc(cc1)-c1cc(ccc1)C(OCC(=O)c1ccccc1)=O

InChI:

InChI=1/C23H18O5/c1-16(24)28-21-12-10-17(11-13-21)19-8-5-9-20(14-19)23(26)27-15-22(25)18-6-3-2-4-7-18/h2-14H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.52 kcal/mol

Physical Properties
Molecular Weight: 374.392 g/mol	logS: -6.64576	SlogP: 4.3186	Reactive groups: 0

Topological Properties
Globularity: 0.00604889	Sterimol/B1: 2.8015	Sterimol/B2: 2.91289	Sterimol/B3: 3.12698
Sterimol/B4: 7.54776	Sterimol/L: 22.7165

Surface and Volume Properties
Accessible surface: 674.516	Positive charged surface: 341.772	Negative charged surface: 321.844	Volume: 357.125
Hydrophobic surface: 556.215	Hydrophilic surface: 118.301

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.