MMsINC Database Search


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MMsINC code: MMs02361111

Type: Neutral
Formula: C₁₂H₁₆O₄

SMILES:

O(C)c1cc(ccc1O)C(OCC(C)C)=O

InChI:

InChI=1/C12H16O4/c1-8(2)7-16-12(14)9-4-5-10(13)11(6-9)15-3/h4-6,8,13H,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1306 kcal/mol

Physical Properties
Molecular Weight: 224.256 g/mol	logS: -2.18579	SlogP: 2.2136	Reactive groups: 0

Topological Properties
Globularity: 0.0327783	Sterimol/B1: 2.34338	Sterimol/B2: 3.17281	Sterimol/B3: 3.6602
Sterimol/B4: 5.48104	Sterimol/L: 14.5265

Surface and Volume Properties
Accessible surface: 461.453	Positive charged surface: 327.159	Negative charged surface: 134.294	Volume: 221.25
Hydrophobic surface: 326.59	Hydrophilic surface: 134.863

Pharmacophoric Properties
Hydrogen bond donors: 1	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.