MMsINC Database Search


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MMsINC code: MMs02699203

Type: Neutral
Formula: C₁₀H₈O₅

SMILES:

O1c2c(cc(O)c(OC)c2O)C=CC1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8191 kcal/mol

Physical Properties
Molecular Weight: 208.169 g/mol	logS: -2.09748	SlogP: 1.0386	Reactive groups: 0

Topological Properties
Globularity: 0.0364357	Sterimol/B1: 2.18449	Sterimol/B2: 3.04747	Sterimol/B3: 3.43219
Sterimol/B4: 4.84042	Sterimol/L: 12.0951

Surface and Volume Properties
Accessible surface: 380.287	Positive charged surface: 241.529	Negative charged surface: 138.758	Volume: 176.125
Hydrophobic surface: 219.107	Hydrophilic surface: 161.18

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.