MMsINC Database Search


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MMsINC code: MMs03246904

Type: Ionized
Formula: C₁₂H₁₅O₂-

SMILES:

O=C([O-])Cc1ccccc1C(C)(C)C

InChI:

InChI=1/C12H16O2/c1-12(2,3)10-7-5-4-6-9(10)8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5414 kcal/mol

Physical Properties
Molecular Weight: 191.25 g/mol	logS: -3.69578	SlogP: 1.27647	Reactive groups: 0

Topological Properties
Globularity: 0.222214	Sterimol/B1: 3.22949	Sterimol/B2: 3.95655	Sterimol/B3: 4.28889
Sterimol/B4: 5.38439	Sterimol/L: 10.2252

Surface and Volume Properties
Accessible surface: 395.239	Positive charged surface: 223.09	Negative charged surface: 172.15	Volume: 203.125
Hydrophobic surface: 272.562	Hydrophilic surface: 122.677

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

MMs03246903
PUBCHEM-ZINC05355749