MMsINC Database Search


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MMsINC code: MMs03540287

Type: Neutral
Formula: C₁₆H₁₂O₆

SMILES:

O1C2c3c(OCC2(O)c2c1cc1OCOc1c2)cc(O)cc3

InChI:

InChI=1/C16H12O6/c17-8-1-2-9-11(3-8)19-6-16(18)10-4-13-14(21-7-20-13)5-12(10)22-15(9)16/h1-5,15,17-18H,6-7H2/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8031 kcal/mol

Physical Properties
Molecular Weight: 300.266 g/mol	logS: -2.91539	SlogP: 2.2416	Reactive groups: 0

Topological Properties
Globularity: 0.0631201	Sterimol/B1: 2.92253	Sterimol/B2: 3.34201	Sterimol/B3: 3.49591
Sterimol/B4: 5.43254	Sterimol/L: 16.067

Surface and Volume Properties
Accessible surface: 483.17	Positive charged surface: 307.338	Negative charged surface: 175.832	Volume: 253.5
Hydrophobic surface: 323.735	Hydrophilic surface: 159.435

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.