MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02742332

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(Cc1ccccc1)C(=O)C(C(O)C)C

InChI:

InChI=1/C12H16O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7104 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -1.97497	SlogP: 2.0131	Reactive groups: 0

Topological Properties
Globularity: 0.0801555	Sterimol/B1: 2.23148	Sterimol/B2: 2.4606	Sterimol/B3: 4.23223
Sterimol/B4: 4.99834	Sterimol/L: 14.6014

Surface and Volume Properties
Accessible surface: 445.164	Positive charged surface: 277.798	Negative charged surface: 167.366	Volume: 214
Hydrophobic surface: 337.011	Hydrophilic surface: 108.153

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.