MMsINC Database Search


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MMsINC code: MMs02214990

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

O1CC(c2cc(C(C)=C)c(O)cc12)C

InChI:

InChI=1/C12H14O2/c1-7(2)9-4-10-8(3)6-14-12(10)5-11(9)13/h4-5,8,13H,1,6H2,2-3H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6682 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.57259	SlogP: 2.9212	Reactive groups: 0

Topological Properties
Globularity: 0.110374	Sterimol/B1: 2.29558	Sterimol/B2: 3.14313	Sterimol/B3: 3.64298
Sterimol/B4: 6.3928	Sterimol/L: 11.6998

Surface and Volume Properties
Accessible surface: 412.054	Positive charged surface: 284.79	Negative charged surface: 127.264	Volume: 195.875
Hydrophobic surface: 307.743	Hydrophilic surface: 104.311

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.