MMsINC Database Search


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MMsINC code: MMs02858804

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

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

InChI:

InChI=1/C12H14O2/c1-3-7-11(12(13)14-2)10-8-5-4-6-9-10/h3-6,8-9,11H,1,7H2,2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1886 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.70769	SlogP: 2.5193	Reactive groups: 0

Topological Properties
Globularity: 0.192934	Sterimol/B1: 2.23898	Sterimol/B2: 3.42846	Sterimol/B3: 4.00262
Sterimol/B4: 8.22528	Sterimol/L: 12.1682

Surface and Volume Properties
Accessible surface: 423.112	Positive charged surface: 273.649	Negative charged surface: 149.463	Volume: 201.875
Hydrophobic surface: 350.826	Hydrophilic surface: 72.286

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.