MMsINC Database Search


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MMsINC code: MMs00457414

Type: Neutral
Formula: C₁₂H₁₂O₄

SMILES:

O1C2C(OC(=O)C2)C(O)C1c1ccccc1

InChI:

InChI=1/C12H12O4/c13-9-6-8-12(16-9)10(14)11(15-8)7-4-2-1-3-5-7/h1-5,8,10-12,14H,6H2/t8-,10+,11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8598 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -1.88631	SlogP: 0.8984	Reactive groups: 0

Topological Properties
Globularity: 0.115699	Sterimol/B1: 3.14851	Sterimol/B2: 3.39029	Sterimol/B3: 3.89563
Sterimol/B4: 4.15591	Sterimol/L: 13.2397

Surface and Volume Properties
Accessible surface: 402.453	Positive charged surface: 239.534	Negative charged surface: 162.919	Volume: 200.125
Hydrophobic surface: 286.828	Hydrophilic surface: 115.625

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.