MMsINC Database Search


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MMsINC code: MMs01734303

Type: Neutral
Formula: C₁₇H₁₂O₆

SMILES:

O1c2c(-c3c(cccc3)C1=O)c(OC(=O)C)cc(OC(=O)C)c2

InChI:

InChI=1/C17H12O6/c1-9(18)21-11-7-14(22-10(2)19)16-12-5-3-4-6-13(12)17(20)23-15(16)8-11/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.6 kcal/mol

Physical Properties
Molecular Weight: 312.277 g/mol	logS: -5.3986	SlogP: 2.7368	Reactive groups: 0

Topological Properties
Globularity: 0.0472719	Sterimol/B1: 2.82841	Sterimol/B2: 3.83702	Sterimol/B3: 5.63041
Sterimol/B4: 5.9862	Sterimol/L: 15.0573

Surface and Volume Properties
Accessible surface: 519.792	Positive charged surface: 270.656	Negative charged surface: 243.121	Volume: 274.75
Hydrophobic surface: 383.423	Hydrophilic surface: 136.369

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.