MMsINC Database Search


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MMsINC code: MMs03732873

Type: Ionized
Formula: C₁₄H₁₉O₂-

SMILES:

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

InChI:

InChI=1/C14H20O2/c1-10(9-13(15)16)11-5-7-12(8-6-11)14(2,3)4/h5-8,10H,9H2,1-4H3,(H,15,16)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4511 kcal/mol

Physical Properties
Molecular Weight: 219.304 g/mol	logS: -4.09292	SlogP: 2.2276	Reactive groups: 0

Topological Properties
Globularity: 0.119994	Sterimol/B1: 2.33437	Sterimol/B2: 3.43247	Sterimol/B3: 4.02292
Sterimol/B4: 5.31815	Sterimol/L: 13.7244

Surface and Volume Properties
Accessible surface: 461.461	Positive charged surface: 282.475	Negative charged surface: 178.986	Volume: 238.5
Hydrophobic surface: 310.299	Hydrophilic surface: 151.162

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:

MMs03732872
PUBCHEM-ZINC06442862