MMsINC Database Search


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MMsINC code: MMs02375409

Type: Neutral
Formula: C₁₅H₂₂O₂

SMILES:

O(C(=O)CC)c1cc(ccc1CCCCC)C

InChI:

InChI=1/C15H22O2/c1-4-6-7-8-13-10-9-12(3)11-14(13)17-15(16)5-2/h9-11H,4-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8611 kcal/mol

Physical Properties
Molecular Weight: 234.339 g/mol	logS: -4.63544	SlogP: 4.04309	Reactive groups: 0

Topological Properties
Globularity: 0.0898725	Sterimol/B1: 2.86645	Sterimol/B2: 3.56345	Sterimol/B3: 3.72059
Sterimol/B4: 7.92399	Sterimol/L: 14.4357

Surface and Volume Properties
Accessible surface: 515.22	Positive charged surface: 352.153	Negative charged surface: 163.067	Volume: 258.875
Hydrophobic surface: 443.067	Hydrophilic surface: 72.153

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.