MMsINC Database Search


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MMsINC code: MMs02187849

Type: Neutral
Formula: C₁₆H₁₂O₅

SMILES:

O1C2C(c3c1cc1OCOc1c3)COc1cc(O)ccc12

InChI:

InChI=1/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6543 kcal/mol

Physical Properties
Molecular Weight: 284.267 g/mol	logS: -3.05396	SlogP: 2.8261	Reactive groups: 0

Topological Properties
Globularity: 0.0254744	Sterimol/B1: 2.47627	Sterimol/B2: 2.81476	Sterimol/B3: 3.45575
Sterimol/B4: 5.76742	Sterimol/L: 16.2226

Surface and Volume Properties
Accessible surface: 473.893	Positive charged surface: 314.719	Negative charged surface: 159.174	Volume: 246.75
Hydrophobic surface: 345.952	Hydrophilic surface: 127.941

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.