MMsINC Database Search


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MMsINC code: MMs02240793

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

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

InChI:

InChI=1/C12H16O3/c1-4-9(2)15-12(13)10-5-7-11(14-3)8-6-10/h5-9H,4H2,1-3H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.205 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.67318	SlogP: 2.6505	Reactive groups: 0

Topological Properties
Globularity: 0.0847827	Sterimol/B1: 2.32124	Sterimol/B2: 2.42357	Sterimol/B3: 5.02336
Sterimol/B4: 5.78696	Sterimol/L: 14.1604

Surface and Volume Properties
Accessible surface: 450.333	Positive charged surface: 308.601	Negative charged surface: 141.733	Volume: 214.875
Hydrophobic surface: 369.395	Hydrophilic surface: 80.938

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