MMsINC Database Search


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MMsINC code: MMs03246350

Type: Ionized
Formula: C₁₄H₁₉O₃-

SMILES:

O(C)c1ccc(cc1)CC(C(C)(C)C)C(=O)[O-]

InChI:

InChI=1/C14H20O3/c1-14(2,3)12(13(15)16)9-10-5-7-11(17-4)8-6-10/h5-8,12H,9H2,1-4H3,(H,15,16)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8798 kcal/mol

Physical Properties
Molecular Weight: 235.303 g/mol	logS: -3.35593	SlogP: 1.64987	Reactive groups: 0

Topological Properties
Globularity: 0.0889106	Sterimol/B1: 2.5021	Sterimol/B2: 3.47182	Sterimol/B3: 3.86105
Sterimol/B4: 5.93031	Sterimol/L: 14.617

Surface and Volume Properties
Accessible surface: 466.968	Positive charged surface: 299.204	Negative charged surface: 167.764	Volume: 246.75
Hydrophobic surface: 357.287	Hydrophilic surface: 109.681

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

MMs03246349
PUBCHEM-ZINC05354020