MMsINC Database Search


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MMsINC code: MMs00599167

Type: Neutral
Formula: C₁₁H₁₂O₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1225 kcal/mol

Physical Properties
Molecular Weight: 208.213 g/mol	logS: -2.1557	SlogP: 1.441	Reactive groups: 0

Topological Properties
Globularity: 0.0127817	Sterimol/B1: 2.37611	Sterimol/B2: 2.51209	Sterimol/B3: 3.31505
Sterimol/B4: 4.66579	Sterimol/L: 15.3654

Surface and Volume Properties
Accessible surface: 428.597	Positive charged surface: 271.9	Negative charged surface: 156.697	Volume: 197.125
Hydrophobic surface: 332.873	Hydrophilic surface: 95.724

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.