MMsINC Database Search


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MMsINC code: MMs02326491

Type: Neutral
Formula: C₁₆H₂₂O₂

SMILES:

O(C(=O)CC)C1CCCCC1c1cc(ccc1)C

InChI:

InChI=1/C16H22O2/c1-3-16(17)18-15-10-5-4-9-14(15)13-8-6-7-12(2)11-13/h6-8,11,14-15H,3-5,9-10H2,1-2H3/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9638 kcal/mol

Physical Properties
Molecular Weight: 246.35 g/mol	logS: -3.65506	SlogP: 3.97442	Reactive groups: 1

Topological Properties
Globularity: 0.209294	Sterimol/B1: 2.47132	Sterimol/B2: 3.76407	Sterimol/B3: 4.27378
Sterimol/B4: 10.1339	Sterimol/L: 12.3042

Surface and Volume Properties
Accessible surface: 504.945	Positive charged surface: 353.849	Negative charged surface: 151.096	Volume: 266
Hydrophobic surface: 459.524	Hydrophilic surface: 45.421

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.