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MMsINC code: MMs02411104

Type: Tautomer
Formula: C₁₂H₁₄O₂

SMILES:

O=C(\C=C(\O)/CC)Cc1ccccc1

InChI:

InChI=1/C12H14O2/c1-2-11(13)9-12(14)8-10-6-4-3-5-7-10/h3-7,9,13H,2,8H2,1H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7029 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.14029	SlogP: 2.65007	Reactive groups: 1

Topological Properties
Globularity: 0.1384	Sterimol/B1: 2.46904	Sterimol/B2: 3.39389	Sterimol/B3: 3.98518
Sterimol/B4: 5.77219	Sterimol/L: 12.5288

Surface and Volume Properties
Accessible surface: 418.087	Positive charged surface: 260.239	Negative charged surface: 157.848	Volume: 200.625
Hydrophobic surface: 343.368	Hydrophilic surface: 74.719

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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:

MMs02411101
NCID-ZINC04876899