MMsINC Database Search


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MMsINC code: MMs00498172

Type: Neutral
Formula: C₁₅H₁₈O₂

SMILES:

O=C1CCCCC1CCC(=O)c1ccccc1

InChI:

InChI=1/C15H18O2/c16-14-9-5-4-8-13(14)10-11-15(17)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3818 kcal/mol

Physical Properties
Molecular Weight: 230.307 g/mol	logS: -2.81083	SlogP: 3.4088	Reactive groups: 0

Topological Properties
Globularity: 0.042775	Sterimol/B1: 2.92878	Sterimol/B2: 3.21368	Sterimol/B3: 3.23173
Sterimol/B4: 4.71194	Sterimol/L: 15.0792

Surface and Volume Properties
Accessible surface: 471.071	Positive charged surface: 300.913	Negative charged surface: 170.159	Volume: 240.75
Hydrophobic surface: 411.022	Hydrophilic surface: 60.049

Pharmacophoric Properties
Hydrogen bond donors: 0	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.