MMsINC Database Search


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MMsINC code: MMs01429817

Type: Neutral
Formula: C₁₀H₁₀O₅

SMILES:

Oc1cc(O)ccc1C(OCC(=O)C)=O

InChI:

InChI=1/C10H10O5/c1-6(11)5-15-10(14)8-3-2-7(12)4-9(8)13/h2-4,12-13H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9112 kcal/mol

Physical Properties
Molecular Weight: 210.185 g/mol	logS: -1.38142	SlogP: 0.8436	Reactive groups: 1

Topological Properties
Globularity: 0.0149055	Sterimol/B1: 2.46309	Sterimol/B2: 2.49858	Sterimol/B3: 3.72863
Sterimol/B4: 4.65324	Sterimol/L: 13.9174

Surface and Volume Properties
Accessible surface: 415.043	Positive charged surface: 253.632	Negative charged surface: 161.411	Volume: 186.625
Hydrophobic surface: 246.645	Hydrophilic surface: 168.398

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.