MMsINC Database Search


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MMsINC code: MMs03480793

Type: Neutral
Formula: C₉H₈O₅

SMILES:

Oc1cc(O)ccc1C(=O)C(OC)=O

InChI:

InChI=1/C9H8O5/c1-14-9(13)8(12)6-3-2-5(10)4-7(6)11/h2-4,10-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5339 kcal/mol

Physical Properties
Molecular Weight: 196.158 g/mol	logS: -1.37406	SlogP: 0.4535	Reactive groups: 0

Topological Properties
Globularity: 0.0144548	Sterimol/B1: 2.31681	Sterimol/B2: 2.42503	Sterimol/B3: 3.75236
Sterimol/B4: 4.68164	Sterimol/L: 12.8821

Surface and Volume Properties
Accessible surface: 376.973	Positive charged surface: 245.538	Negative charged surface: 131.435	Volume: 167.125
Hydrophobic surface: 210.021	Hydrophilic surface: 166.952

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.