MMsINC Database Search


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MMsINC code: MMs03236886

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

O(C(CCCC)c1ccccc1)C(=O)C

InChI:

InChI=1/C13H18O2/c1-3-4-10-13(15-11(2)14)12-8-6-5-7-9-12/h5-9,13H,3-4,10H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9522 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -3.33339	SlogP: 3.5765	Reactive groups: 0

Topological Properties
Globularity: 0.127191	Sterimol/B1: 2.7087	Sterimol/B2: 3.5355	Sterimol/B3: 3.74622
Sterimol/B4: 7.24531	Sterimol/L: 13.4254

Surface and Volume Properties
Accessible surface: 458.951	Positive charged surface: 298.815	Negative charged surface: 160.136	Volume: 224.5
Hydrophobic surface: 408.842	Hydrophilic surface: 50.109

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.