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MMsINC code: MMs02465354

Type: Tautomer
Formula: C₁₄H₁₈O₂

SMILES:

O=C(\C(=C(/O)\c1ccccc1)\CCCC)C

InChI:

InChI=1/C14H18O2/c1-3-4-10-13(11(2)15)14(16)12-8-6-5-7-9-12/h5-9,16H,3-4,10H2,1-2H3/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2407 kcal/mol

Physical Properties
Molecular Weight: 218.296 g/mol	logS: -3.43966	SlogP: 3.7349	Reactive groups: 1

Topological Properties
Globularity: 0.0861952	Sterimol/B1: 2.38363	Sterimol/B2: 2.83755	Sterimol/B3: 3.97259
Sterimol/B4: 5.77821	Sterimol/L: 14.685

Surface and Volume Properties
Accessible surface: 460.133	Positive charged surface: 299.488	Negative charged surface: 160.646	Volume: 233.75
Hydrophobic surface: 385.57	Hydrophilic surface: 74.563

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:

MMs02465351
NCID-ZINC05479736