MMsINC Database Search


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MMsINC code: MMs02182591

Type: Ionized
Formula: C₁₄H₁₉O₂-

SMILES:

O=C([O-])C(C(C)(C)C)c1cc(ccc1C)C

InChI:

InChI=1/C14H20O2/c1-9-6-7-10(2)11(8-9)12(13(15)16)14(3,4)5/h6-8,12H,1-5H3,(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)=59.764 kcal/mol

Physical Properties
Molecular Weight: 219.304 g/mol	logS: -4.37147	SlogP: 2.18304	Reactive groups: 0

Topological Properties
Globularity: 0.233456	Sterimol/B1: 2.20539	Sterimol/B2: 3.73364	Sterimol/B3: 5.04339
Sterimol/B4: 7.19296	Sterimol/L: 11.6082

Surface and Volume Properties
Accessible surface: 438.545	Positive charged surface: 255.709	Negative charged surface: 182.836	Volume: 238.25
Hydrophobic surface: 332.379	Hydrophilic surface: 106.166

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02182590
MDPI-ZINC03850111