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MMsINC code: MMs01405892

Type: Neutral
Formula: C₁₁H₁₂O₄

SMILES:

O(C(C(O)=O)C)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C11H12O4/c1-7(12)9-3-5-10(6-4-9)15-8(2)11(13)14/h3-6,8H,1-2H3,(H,13,14)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8048 kcal/mol

Physical Properties
Molecular Weight: 208.213 g/mol	logS: -2.07058	SlogP: 1.7411	Reactive groups: 0

Topological Properties
Globularity: 0.0551164	Sterimol/B1: 2.25152	Sterimol/B2: 2.35526	Sterimol/B3: 3.9613
Sterimol/B4: 5.35306	Sterimol/L: 13.4804

Surface and Volume Properties
Accessible surface: 414.811	Positive charged surface: 230.99	Negative charged surface: 183.821	Volume: 195.875
Hydrophobic surface: 253.163	Hydrophilic surface: 161.648

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01405893
ENAMINE-ZINC03379365