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MMsINC code: MMs02315262

Type: Neutral
Formula: C₁₁H₁₂O₄

SMILES:

OC(=O)C(CC)(C(O)=O)c1ccccc1

InChI:

InChI=1/C11H12O4/c1-2-11(9(12)13,10(14)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7027 kcal/mol

Physical Properties
Molecular Weight: 208.213 g/mol	logS: -2.00314	SlogP: 1.5036	Reactive groups: 0

Topological Properties
Globularity: 0.30039	Sterimol/B1: 3.02327	Sterimol/B2: 4.50827	Sterimol/B3: 4.52307
Sterimol/B4: 4.73778	Sterimol/L: 10.9929

Surface and Volume Properties
Accessible surface: 392.033	Positive charged surface: 220.434	Negative charged surface: 171.599	Volume: 192.75
Hydrophobic surface: 230.611	Hydrophilic surface: 161.422

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

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

MMs02315263
NCID-ZINC01681313