MMsINC Database Search


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MMsINC code: MMs02877716

Type: Neutral
Formula: C₁₂H₁₆O₄

SMILES:

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

InChI:

InChI=1/C12H16O4/c1-12(2,15)11(14)9-3-5-10(6-4-9)16-8-7-13/h3-6,13,15H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9212 kcal/mol

Physical Properties
Molecular Weight: 224.256 g/mol	logS: -1.98951	SlogP: 1.0113	Reactive groups: 0

Topological Properties
Globularity: 0.049136	Sterimol/B1: 2.41428	Sterimol/B2: 3.56534	Sterimol/B3: 4.05937
Sterimol/B4: 4.36142	Sterimol/L: 14.6847

Surface and Volume Properties
Accessible surface: 455.665	Positive charged surface: 306.077	Negative charged surface: 149.588	Volume: 218.875
Hydrophobic surface: 301.764	Hydrophilic surface: 153.901

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.