MMsINC Database Search


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MMsINC code: MMs03249896

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(CCC(=O)C(O)(C)c1ccccc1)C

InChI:

InChI=1/C12H16O3/c1-12(14,11(13)8-9-15-2)10-6-4-3-5-7-10/h3-7,14H,8-9H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3388 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -1.83902	SlogP: 1.8112	Reactive groups: 1

Topological Properties
Globularity: 0.136447	Sterimol/B1: 2.10698	Sterimol/B2: 2.93754	Sterimol/B3: 4.43676
Sterimol/B4: 5.73095	Sterimol/L: 14.2298

Surface and Volume Properties
Accessible surface: 439.349	Positive charged surface: 299.907	Negative charged surface: 139.442	Volume: 214
Hydrophobic surface: 365.857	Hydrophilic surface: 73.492

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.