MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02402523

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

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

InChI:

InChI=1/C12H14O2/c1-3-11(13)9-8-10-6-4-5-7-12(10)14-2/h4-9H,3H2,1-2H3/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0152 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.45512	SlogP: 2.6875	Reactive groups: 1

Topological Properties
Globularity: 0.111691	Sterimol/B1: 2.45259	Sterimol/B2: 4.20374	Sterimol/B3: 4.2895
Sterimol/B4: 4.35363	Sterimol/L: 12.4835

Surface and Volume Properties
Accessible surface: 419.775	Positive charged surface: 297.042	Negative charged surface: 122.732	Volume: 199.875
Hydrophobic surface: 381.803	Hydrophilic surface: 37.972

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules: no related molecules available.