MMsINC Database Search


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MMsINC code: MMs03069971

Type: Ionized
Formula: C₁₃H₁₇O₃-

SMILES:

O(C)c1ccc(cc1CC(=O)[O-])C(C)(C)C

InChI:

InChI=1/C13H18O3/c1-13(2,3)10-5-6-11(16-4)9(7-10)8-12(14)15/h5-7H,8H2,1-4H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6077 kcal/mol

Physical Properties
Molecular Weight: 221.276 g/mol	logS: -3.74616	SlogP: 1.28507	Reactive groups: 0

Topological Properties
Globularity: 0.127931	Sterimol/B1: 3.12231	Sterimol/B2: 3.47654	Sterimol/B3: 3.78048
Sterimol/B4: 6.28842	Sterimol/L: 12.1941

Surface and Volume Properties
Accessible surface: 442.737	Positive charged surface: 287.344	Negative charged surface: 155.393	Volume: 229.25
Hydrophobic surface: 312.63	Hydrophilic surface: 130.107

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

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:

MMs03069970
PUBCHEM-ZINC03750739