MMsINC Database Search


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MMsINC code: MMs00829739

Type: Neutral
Formula: C₁₆H₁₂O₇

SMILES:

o1c(ccc1C(OCC)=O)C1=COc2c(C1=O)c(O)cc(O)c2

InChI:

InChI=1/C16H12O7/c1-2-21-16(20)12-4-3-11(23-12)9-7-22-13-6-8(17)5-10(18)14(13)15(9)19/h3-7,17-18H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4542 kcal/mol

Physical Properties
Molecular Weight: 316.265 g/mol	logS: -4.14881	SlogP: 2.4837	Reactive groups: 1

Topological Properties
Globularity: 0.0381033	Sterimol/B1: 2.08176	Sterimol/B2: 2.47444	Sterimol/B3: 4.07599
Sterimol/B4: 7.55366	Sterimol/L: 16.716

Surface and Volume Properties
Accessible surface: 550.567	Positive charged surface: 330.317	Negative charged surface: 220.25	Volume: 269.75
Hydrophobic surface: 350.18	Hydrophilic surface: 200.387

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.