MMsINC Database Search


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MMsINC code: MMs01730127

Type: Neutral
Formula: C₁₀H₈O₅

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2377 kcal/mol

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

Topological Properties
Globularity: 0.0219533	Sterimol/B1: 2.37024	Sterimol/B2: 2.37849	Sterimol/B3: 2.94672
Sterimol/B4: 6.12392	Sterimol/L: 12.2668

Surface and Volume Properties
Accessible surface: 387.128	Positive charged surface: 250.786	Negative charged surface: 136.342	Volume: 176.75
Hydrophobic surface: 220.617	Hydrophilic surface: 166.511

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.