MMsINC Database Search


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MMsINC code: MMs03418794

Type: Neutral
Formula: C₁₄H₁₈O₂

SMILES:

O(CC)C(=O)\C=C\c1ccc(cc1)C(C)C

InChI:

InChI=1/C14H18O2/c1-4-16-14(15)10-7-12-5-8-13(9-6-12)11(2)3/h5-11H,4H2,1-3H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3218 kcal/mol

Physical Properties
Molecular Weight: 218.296 g/mol	logS: -4.104	SlogP: 3.3863	Reactive groups: 0

Topological Properties
Globularity: 0.0346347	Sterimol/B1: 2.07903	Sterimol/B2: 3.62374	Sterimol/B3: 3.62421
Sterimol/B4: 5.71182	Sterimol/L: 16.5432

Surface and Volume Properties
Accessible surface: 489.056	Positive charged surface: 310.639	Negative charged surface: 178.417	Volume: 236.5
Hydrophobic surface: 381.191	Hydrophilic surface: 107.865

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.