MMsINC Database Search


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MMsINC code: MMs02671845

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(C)c1ccccc1C(CC(OC)=O)C

InChI:

InChI=1/C12H16O3/c1-9(8-12(13)15-3)10-6-4-5-7-11(10)14-2/h4-7,9H,8H2,1-3H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0081 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.2756	SlogP: 2.3618	Reactive groups: 1

Topological Properties
Globularity: 0.108419	Sterimol/B1: 2.26165	Sterimol/B2: 4.11448	Sterimol/B3: 4.8561
Sterimol/B4: 5.832	Sterimol/L: 13.2889

Surface and Volume Properties
Accessible surface: 443.233	Positive charged surface: 329.692	Negative charged surface: 113.541	Volume: 213.375
Hydrophobic surface: 385.934	Hydrophilic surface: 57.299

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.