MMsINC Database Search


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MMsINC code: MMs03782496

Type: Neutral
Formula: C₁₀H₈O₅

SMILES:

Oc1cc(O)c2c(cc(O)cc2O)c1O

InChI:

InChI=1/C10H8O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3193 kcal/mol

Physical Properties
Molecular Weight: 208.169 g/mol	logS: -1.45301	SlogP: 1.3678	Reactive groups: 0

Topological Properties
Globularity: 0.0206932	Sterimol/B1: 2.26321	Sterimol/B2: 2.38659	Sterimol/B3: 2.79904
Sterimol/B4: 6.20925	Sterimol/L: 10.651

Surface and Volume Properties
Accessible surface: 376.725	Positive charged surface: 227.062	Negative charged surface: 138.592	Volume: 174.125
Hydrophobic surface: 154.344	Hydrophilic surface: 222.381

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