MMsINC Database Search


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MMsINC code: MMs03445647

Type: Neutral
Formula: C₁₄H₁₈O₂

SMILES:

O(C(=O)C(CC)C)C\C=C\c1ccccc1

InChI:

InChI=1/C14H18O2/c1-3-12(2)14(15)16-11-7-10-13-8-5-4-6-9-13/h4-10,12H,3,11H2,1-2H3/b10-7+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3346 kcal/mol

Physical Properties
Molecular Weight: 218.296 g/mol	logS: -3.19855	SlogP: 3.2891	Reactive groups: 0

Topological Properties
Globularity: 0.0296563	Sterimol/B1: 2.55542	Sterimol/B2: 3.7736	Sterimol/B3: 4.05324
Sterimol/B4: 4.14253	Sterimol/L: 16.8939

Surface and Volume Properties
Accessible surface: 496.057	Positive charged surface: 307.72	Negative charged surface: 188.337	Volume: 237.125
Hydrophobic surface: 403.912	Hydrophilic surface: 92.145

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.