MMsINC Database Search


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MMsINC code: MMs02455318

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

O(C)c1cc2C=CCCCc2cc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.568 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.7606	SlogP: 2.75027	Reactive groups: 0

Topological Properties
Globularity: 0.0424345	Sterimol/B1: 2.85551	Sterimol/B2: 2.90531	Sterimol/B3: 3.06425
Sterimol/B4: 5.76934	Sterimol/L: 12.177

Surface and Volume Properties
Accessible surface: 400.756	Positive charged surface: 291.216	Negative charged surface: 109.54	Volume: 193
Hydrophobic surface: 327.961	Hydrophilic surface: 72.795

Pharmacophoric Properties
Hydrogen bond donors: 1	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.