MMsINC Database Search


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MMsINC code: MMs02408547

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

O1C(COC1\C=C\C)c1ccccc1

InChI:

InChI=1/C12H14O2/c1-2-6-12-13-9-11(14-12)10-7-4-3-5-8-10/h2-8,11-12H,9H2,1H3/b6-2+/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7454 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.49992	SlogP: 2.7722	Reactive groups: 0

Topological Properties
Globularity: 0.0500226	Sterimol/B1: 2.60129	Sterimol/B2: 3.36879	Sterimol/B3: 3.41019
Sterimol/B4: 4.95873	Sterimol/L: 14.0317

Surface and Volume Properties
Accessible surface: 418.659	Positive charged surface: 265.575	Negative charged surface: 153.084	Volume: 199.25
Hydrophobic surface: 365.312	Hydrophilic surface: 53.347

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.