MMsINC Database Search


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MMsINC code: MMs03279353

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

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

InChI:

InChI=1/C13H18O2/c1-3-15-10-4-5-13(14)12-8-6-11(2)7-9-12/h4,6-10,13-14H,3,5H2,1-2H3/b10-4+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9972 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -2.13238	SlogP: 3.06422	Reactive groups: 0

Topological Properties
Globularity: 0.0354951	Sterimol/B1: 3.00053	Sterimol/B2: 3.02822	Sterimol/B3: 3.47331
Sterimol/B4: 4.32376	Sterimol/L: 16.6695

Surface and Volume Properties
Accessible surface: 477.44	Positive charged surface: 309.347	Negative charged surface: 168.093	Volume: 226.5
Hydrophobic surface: 400.985	Hydrophilic surface: 76.455

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.