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MMsINC code: MMs00846157

Type: Neutral
Formula: C₁₂H₁₄O₅

SMILES:

O(C)c1cc(ccc1)CC(CC(O)=O)C(O)=O

InChI:

InChI=1/C12H14O5/c1-17-10-4-2-3-8(6-10)5-9(12(15)16)7-11(13)14/h2-4,6,9H,5,7H2,1H3,(H,13,14)(H,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8674 kcal/mol

Physical Properties
Molecular Weight: 238.239 g/mol	logS: -1.10037	SlogP: 1.41317	Reactive groups: 0

Topological Properties
Globularity: 0.153432	Sterimol/B1: 2.60306	Sterimol/B2: 3.52984	Sterimol/B3: 4.69773
Sterimol/B4: 4.91802	Sterimol/L: 12.5526

Surface and Volume Properties
Accessible surface: 450.798	Positive charged surface: 288.134	Negative charged surface: 162.664	Volume: 218.625
Hydrophobic surface: 265.437	Hydrophilic surface: 185.361

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00846158
CHEMDIV-ZINC00249052