MMsINC Database Search


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MMsINC code: MMs00120348

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

O(C1CCCC1)c1cc(ccc1)C=O

InChI:

InChI=1/C12H14O2/c13-9-10-4-3-7-12(8-10)14-11-5-1-2-6-11/h3-4,7-9,11H,1-2,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4703 kcal/mol

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

Topological Properties
Globularity: 0.0725722	Sterimol/B1: 2.8862	Sterimol/B2: 3.07072	Sterimol/B3: 3.64677
Sterimol/B4: 5.92993	Sterimol/L: 12.0681

Surface and Volume Properties
Accessible surface: 408.654	Positive charged surface: 273.554	Negative charged surface: 135.099	Volume: 196.125
Hydrophobic surface: 341.209	Hydrophilic surface: 67.445

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.