MMsINC Database Search


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MMsINC code: MMs00600222

Type: Neutral
Formula: C₁₂H₁₆O₄

SMILES:

O(C(OCC(C)C)=O)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7451 kcal/mol

Physical Properties
Molecular Weight: 224.256 g/mol	logS: -2.58899	SlogP: 2.8666	Reactive groups: 0

Topological Properties
Globularity: 0.0416158	Sterimol/B1: 2.30042	Sterimol/B2: 2.92719	Sterimol/B3: 3.90089
Sterimol/B4: 4.28507	Sterimol/L: 16.5657

Surface and Volume Properties
Accessible surface: 474.775	Positive charged surface: 331.819	Negative charged surface: 142.956	Volume: 222.875
Hydrophobic surface: 373.834	Hydrophilic surface: 100.941

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.