MMsINC Database Search


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MMsINC code: MMs02231142

Type: Neutral
Formula: C₁₅H₂₂O₂

SMILES:

O(C(=O)C(CC)CC)CCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8886 kcal/mol

Physical Properties
Molecular Weight: 234.339 g/mol	logS: -3.47119	SlogP: 3.59857	Reactive groups: 0

Topological Properties
Globularity: 0.0556077	Sterimol/B1: 3.24864	Sterimol/B2: 3.43709	Sterimol/B3: 3.93358
Sterimol/B4: 4.81995	Sterimol/L: 16.968

Surface and Volume Properties
Accessible surface: 513.406	Positive charged surface: 348.11	Negative charged surface: 165.296	Volume: 261.875
Hydrophobic surface: 441.394	Hydrophilic surface: 72.012

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.