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MMsINC code: MMs02465346

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

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

InChI:

InChI=1/C12H14O2/c1-3-11(9(2)13)12(14)10-7-5-4-6-8-10/h4-8,13H,3H2,1-2H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4062 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.40922	SlogP: 3.1113	Reactive groups: 1

Topological Properties
Globularity: 0.215011	Sterimol/B1: 2.54286	Sterimol/B2: 2.79331	Sterimol/B3: 4.73427
Sterimol/B4: 6.57943	Sterimol/L: 11.3002

Surface and Volume Properties
Accessible surface: 408.605	Positive charged surface: 241.242	Negative charged surface: 167.364	Volume: 199.625
Hydrophobic surface: 325.669	Hydrophilic surface: 82.936

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

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Ions/Tautomers related molecules

MMs02465347 NCID-ZINC05479735	MMs02465349 NCID-ZINC05479735	MMs02465348 NCID-ZINC05479735
MMs02465350 NCID-ZINC05479735