MMsINC Database Search


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MMsINC code: MMs03235598

Type: Neutral
Formula: C₁₃H₁₆O₂

SMILES:

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

InChI:

InChI=1/C13H16O2/c1-3-11(10-13(14)15-4-2)12-8-6-5-7-9-12/h5-10H,3-4H2,1-2H3/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8492 kcal/mol

Physical Properties
Molecular Weight: 204.269 g/mol	logS: -3.44526	SlogP: 3.0431	Reactive groups: 0

Topological Properties
Globularity: 0.114984	Sterimol/B1: 2.23093	Sterimol/B2: 2.88804	Sterimol/B3: 3.96961
Sterimol/B4: 8.11631	Sterimol/L: 12.0703

Surface and Volume Properties
Accessible surface: 447.114	Positive charged surface: 299.116	Negative charged surface: 147.999	Volume: 218.625
Hydrophobic surface: 380.048	Hydrophilic surface: 67.066

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.