MMsINC Database Search


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MMsINC code: MMs03539144

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

O1CC1Cc1ccc(cc1)CC1OC1

InChI:

InChI=1/C12H14O2/c1-2-10(6-12-8-14-12)4-3-9(1)5-11-7-13-11/h1-4,11-12H,5-8H2/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6426 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.0379	SlogP: 1.56914	Reactive groups: 1

Topological Properties
Globularity: 0.054109	Sterimol/B1: 2.4199	Sterimol/B2: 2.67908	Sterimol/B3: 3.0545
Sterimol/B4: 4.81585	Sterimol/L: 14.4899

Surface and Volume Properties
Accessible surface: 422.201	Positive charged surface: 247.991	Negative charged surface: 174.21	Volume: 196.875
Hydrophobic surface: 374.571	Hydrophilic surface: 47.63

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.