MMsINC Database Search


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MMsINC code: MMs02371426

Type: Neutral
Formula: C₁₅H₂₂O₂

SMILES:

O(C(=O)CCCCCC)CCc1ccccc1

InChI:

InChI=1/C15H22O2/c1-2-3-4-8-11-15(16)17-13-12-14-9-6-5-7-10-14/h5-7,9-10H,2-4,8,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7816 kcal/mol

Physical Properties
Molecular Weight: 234.339 g/mol	logS: -4.09809	SlogP: 3.74267	Reactive groups: 1

Topological Properties
Globularity: 0.035734	Sterimol/B1: 2.24823	Sterimol/B2: 3.61824	Sterimol/B3: 3.64861
Sterimol/B4: 4.14492	Sterimol/L: 19.5111

Surface and Volume Properties
Accessible surface: 541.831	Positive charged surface: 373.186	Negative charged surface: 168.645	Volume: 261.875
Hydrophobic surface: 480.184	Hydrophilic surface: 61.647

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.