MMsINC Database Search


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MMsINC code: MMs02361546

Type: Neutral
Formula: C₁₀H₁₂O₅

SMILES:

Oc1cc(O)cc(O)c1C(=O)COCC

InChI:

InChI=1/C10H12O5/c1-2-15-5-9(14)10-7(12)3-6(11)4-8(10)13/h3-4,11-13H,2,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7096 kcal/mol

Physical Properties
Molecular Weight: 212.201 g/mol	logS: -1.07379	SlogP: 1.0226	Reactive groups: 0

Topological Properties
Globularity: 0.0220621	Sterimol/B1: 2.42301	Sterimol/B2: 2.4611	Sterimol/B3: 4.09059
Sterimol/B4: 4.24626	Sterimol/L: 14.2567

Surface and Volume Properties
Accessible surface: 419.888	Positive charged surface: 288.215	Negative charged surface: 131.673	Volume: 189.75
Hydrophobic surface: 232.847	Hydrophilic surface: 187.041

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.