MMsINC Database Search


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MMsINC code: MMs02193405

Type: Neutral
Formula: C₁₆H₁₂O₇

SMILES:

OC1C(C(=O)c2c(C1=O)c(O)cc(O)c2)c1cc(O)c(O)cc1

InChI:

InChI=1/C16H12O7/c17-7-4-8-13(11(20)5-7)16(23)15(22)12(14(8)21)6-1-2-9(18)10(19)3-6/h1-5,12,15,17-20,22H/t12-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.096 kcal/mol

Physical Properties
Molecular Weight: 316.265 g/mol	logS: -2.19713	SlogP: 1.0327	Reactive groups: 0

Topological Properties
Globularity: 0.247433	Sterimol/B1: 3.97997	Sterimol/B2: 4.35869	Sterimol/B3: 4.90771
Sterimol/B4: 5.61481	Sterimol/L: 12.7612

Surface and Volume Properties
Accessible surface: 488.417	Positive charged surface: 280.002	Negative charged surface: 208.415	Volume: 261.625
Hydrophobic surface: 195.203	Hydrophilic surface: 293.214

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.