MMsINC Database Search


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

MMsINC code: MMs01243401

Type: Tautomer
Formula: C₁₃H₁₈O₃

SMILES:

O(C(C(O)=O)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C13H18O3/c1-9(12(14)15)16-11-7-5-10(6-8-11)13(2,3)4/h5-9H,1-4H3,(H,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2353 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -3.77789	SlogP: 2.836	Reactive groups: 0

Topological Properties
Globularity: 0.0864822	Sterimol/B1: 2.44122	Sterimol/B2: 2.7706	Sterimol/B3: 4.70921
Sterimol/B4: 5.16586	Sterimol/L: 14.0285

Surface and Volume Properties
Accessible surface: 449.996	Positive charged surface: 282.954	Negative charged surface: 167.041	Volume: 229.75
Hydrophobic surface: 279.93	Hydrophilic surface: 170.066

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01243400
ENAMINE-ZINC01690231