MMsINC Database Search


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MMsINC code: MMs03482749

Type: Neutral
Formula: C₁₀H₈O₅

SMILES:

O1c2c(cccc2O)C(OC)=C(O)C1=O

InChI:

InChI=1/C10H8O5/c1-14-9-5-3-2-4-6(11)8(5)15-10(13)7(9)12/h2-4,11-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6927 kcal/mol

Physical Properties
Molecular Weight: 208.169 g/mol	logS: -2.16954	SlogP: 1.1842	Reactive groups: 0

Topological Properties
Globularity: 0.0143048	Sterimol/B1: 2.36249	Sterimol/B2: 2.38631	Sterimol/B3: 2.99258
Sterimol/B4: 6.13421	Sterimol/L: 10.9849

Surface and Volume Properties
Accessible surface: 375.385	Positive charged surface: 252.544	Negative charged surface: 122.841	Volume: 173.625
Hydrophobic surface: 234.041	Hydrophilic surface: 141.344

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.