MMsINC Database Search


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MMsINC code: MMs00278108

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

O(C1CCCC1)c1ccc(cc1)C=O

InChI:

InChI=1/C12H14O2/c13-9-10-5-7-12(8-6-10)14-11-3-1-2-4-11/h5-9,11H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7225 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.39729	SlogP: 2.8205	Reactive groups: 1

Topological Properties
Globularity: 0.0602924	Sterimol/B1: 2.50679	Sterimol/B2: 3.08011	Sterimol/B3: 3.54033
Sterimol/B4: 5.13953	Sterimol/L: 13.7698

Surface and Volume Properties
Accessible surface: 408.462	Positive charged surface: 271.143	Negative charged surface: 137.319	Volume: 197.375
Hydrophobic surface: 342.423	Hydrophilic surface: 66.039

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.