MMsINC Database Search


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MMsINC code: MMs02266947

Type: Neutral
Formula: C₁₂H₁₂O₄

SMILES:

O(C)C=1C(O)(C(=O)C=1OC)c1ccccc1

InChI:

InChI=1/C12H12O4/c1-15-9-10(13)12(14,11(9)16-2)8-6-4-3-5-7-8/h3-7,14H,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3065 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -2.31473	SlogP: 1.2728	Reactive groups: 1

Topological Properties
Globularity: 0.143959	Sterimol/B1: 2.37888	Sterimol/B2: 3.13923	Sterimol/B3: 4.39379
Sterimol/B4: 5.43721	Sterimol/L: 12.5994

Surface and Volume Properties
Accessible surface: 424.041	Positive charged surface: 267.954	Negative charged surface: 156.087	Volume: 206.75
Hydrophobic surface: 331.046	Hydrophilic surface: 92.995

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.