MMsINC Database Search


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MMsINC code: MMs02546295

Type: Neutral
Formula: C₁₂H₁₆O₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1085 kcal/mol

Physical Properties
Molecular Weight: 224.256 g/mol	logS: -1.72564	SlogP: 1.89647	Reactive groups: 1

Topological Properties
Globularity: 0.0502357	Sterimol/B1: 2.15036	Sterimol/B2: 4.25711	Sterimol/B3: 4.5332
Sterimol/B4: 4.94351	Sterimol/L: 15.4367

Surface and Volume Properties
Accessible surface: 473.133	Positive charged surface: 341.474	Negative charged surface: 131.659	Volume: 219.875
Hydrophobic surface: 353.967	Hydrophilic surface: 119.166

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.