MMsINC Database Search


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MMsINC code: MMs02269109

Type: Neutral
Formula: C₁₂H₁₂O₅

SMILES:

O(C(=O)C(C(=O)C(OC)=O)c1ccccc1)C

InChI:

InChI=1/C12H12O5/c1-16-11(14)9(10(13)12(15)17-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7376 kcal/mol

Physical Properties
Molecular Weight: 236.223 g/mol	logS: -2.44216	SlogP: 0.6853	Reactive groups: 0

Topological Properties
Globularity: 0.134424	Sterimol/B1: 2.07767	Sterimol/B2: 3.65459	Sterimol/B3: 3.83895
Sterimol/B4: 7.66372	Sterimol/L: 13.049

Surface and Volume Properties
Accessible surface: 456.97	Positive charged surface: 311.074	Negative charged surface: 145.896	Volume: 217.125
Hydrophobic surface: 363.581	Hydrophilic surface: 93.389

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.