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MMsINC code: MMs00853654

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

O(C(=O)C(Cc1ccccc1)C(O)=O)CC

InChI:

InChI=1/C12H14O4/c1-2-16-12(15)10(11(13)14)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5863 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -1.90761	SlogP: 1.49297	Reactive groups: 0

Topological Properties
Globularity: 0.0672637	Sterimol/B1: 2.43737	Sterimol/B2: 3.96466	Sterimol/B3: 4.02036
Sterimol/B4: 4.15582	Sterimol/L: 14.7682

Surface and Volume Properties
Accessible surface: 438.442	Positive charged surface: 281.345	Negative charged surface: 157.097	Volume: 214.375
Hydrophobic surface: 315.494	Hydrophilic surface: 122.948

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00853655
CHEMDIV-ZINC00449108