MMsINC Database Search


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MMsINC code: MMs00336144

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

O(C)c1cc2CCCCc2cc1C=O

InChI:

InChI=1/C12H14O2/c1-14-12-7-10-5-3-2-4-9(10)6-11(12)8-13/h6-8H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2513 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -3.31761	SlogP: 2.38644	Reactive groups: 1

Topological Properties
Globularity: 0.0510662	Sterimol/B1: 2.22988	Sterimol/B2: 2.9145	Sterimol/B3: 2.98837
Sterimol/B4: 7.0794	Sterimol/L: 11.7266

Surface and Volume Properties
Accessible surface: 395.582	Positive charged surface: 297.07	Negative charged surface: 98.512	Volume: 195
Hydrophobic surface: 330.173	Hydrophilic surface: 65.409

Pharmacophoric Properties
Hydrogen bond donors: 0	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.