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MMsINC code: MMs00013304

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

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

InChI:

InChI=1/C12H14O4/c1-16-12(15)10(8-11(13)14)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5596 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -1.46232	SlogP: 1.49297	Reactive groups: 0

Topological Properties
Globularity: 0.106741	Sterimol/B1: 2.79209	Sterimol/B2: 3.23359	Sterimol/B3: 3.40548
Sterimol/B4: 5.92646	Sterimol/L: 13.4517

Surface and Volume Properties
Accessible surface: 437.417	Positive charged surface: 290.113	Negative charged surface: 147.303	Volume: 212.25
Hydrophobic surface: 324.536	Hydrophilic surface: 112.881

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

MMs00013305
ACROSORGANICS-ZINC02243691