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MMsINC code: MMs02455153

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

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

InChI:

InChI=1/C12H14O2/c1-10(7-8-12(13)14)9-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,13,14)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0515 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.58124	SlogP: 2.9547	Reactive groups: 0

Topological Properties
Globularity: 0.0530906	Sterimol/B1: 2.20694	Sterimol/B2: 2.28929	Sterimol/B3: 3.70432
Sterimol/B4: 5.54149	Sterimol/L: 14.4005

Surface and Volume Properties
Accessible surface: 418.144	Positive charged surface: 248.283	Negative charged surface: 169.861	Volume: 199.625
Hydrophobic surface: 316.285	Hydrophilic surface: 101.859

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

MMs02455154
NCID-ZINC05368934