MMsINC Database Search


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MMsINC code: MMs02256011

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

Oc1ccc(O)c(CC=C)c1CC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6519 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.9773	SlogP: 2.55474	Reactive groups: 0

Topological Properties
Globularity: 0.158618	Sterimol/B1: 2.097	Sterimol/B2: 2.49332	Sterimol/B3: 3.43055
Sterimol/B4: 7.34899	Sterimol/L: 10.5107

Surface and Volume Properties
Accessible surface: 399.256	Positive charged surface: 253.531	Negative charged surface: 145.725	Volume: 198.75
Hydrophobic surface: 241.534	Hydrophilic surface: 157.722

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: no related molecules available.