MMsINC Database Search


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MMsINC code: MMs03240114

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

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

InChI:

InChI=1/C12H14O2/c1-2-14-12(13)10-6-9-11-7-4-3-5-8-11/h3-9H,2,10H2,1H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4036 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.79501	SlogP: 2.653	Reactive groups: 1

Topological Properties
Globularity: 0.035294	Sterimol/B1: 2.73285	Sterimol/B2: 3.73631	Sterimol/B3: 3.85799
Sterimol/B4: 4.01904	Sterimol/L: 15.531

Surface and Volume Properties
Accessible surface: 442.375	Positive charged surface: 279.637	Negative charged surface: 162.738	Volume: 202
Hydrophobic surface: 371.734	Hydrophilic surface: 70.641

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.