MMsINC Database Search


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MMsINC code: MMs00757817

Type: Ionized
Formula: C₁₂H₁₇O₂-

SMILES:

O=C([O-])\C=C\C=1C(CCCC=1C)(C)C

InChI:

InChI=1/C12H18O2/c1-9-5-4-8-12(2,3)10(9)6-7-11(13)14/h6-7H,4-5,8H2,1-3H3,(H,13,14)/p-1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.858 kcal/mol

Physical Properties
Molecular Weight: 193.266 g/mol	logS: -3.79892	SlogP: 1.8191	Reactive groups: 0

Topological Properties
Globularity: 0.244159	Sterimol/B1: 2.15913	Sterimol/B2: 3.1913	Sterimol/B3: 4.06119
Sterimol/B4: 7.02059	Sterimol/L: 11.6492

Surface and Volume Properties
Accessible surface: 406.622	Positive charged surface: 264.636	Negative charged surface: 141.987	Volume: 209.125
Hydrophobic surface: 275.741	Hydrophilic surface: 130.881

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:

MMs00757816
CHEMBRIDGE-ZINC03954496