MMsINC Database Search


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MMsINC code: MMs03914530

Type: Ionized
Formula: C₁₂H₁₃O₂-

SMILES:

O=C([O-])\C=C\c1c(cc(cc1C)C)C

InChI:

InChI=1/C12H14O2/c1-8-6-9(2)11(10(3)7-8)4-5-12(13)14/h4-7H,1-3H3,(H,13,14)/p-1/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.641 kcal/mol

Physical Properties
Molecular Weight: 189.234 g/mol	logS: -3.54231	SlogP: 1.37496	Reactive groups: 0

Topological Properties
Globularity: 0.080875	Sterimol/B1: 3.05448	Sterimol/B2: 3.24101	Sterimol/B3: 4.86432
Sterimol/B4: 4.86715	Sterimol/L: 12.5067

Surface and Volume Properties
Accessible surface: 408.863	Positive charged surface: 234.415	Negative charged surface: 174.448	Volume: 198.625
Hydrophobic surface: 311.11	Hydrophilic surface: 97.753

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:

MMs03914529
SIAL-ZINC02562222