MMsINC Database Search


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MMsINC code: MMs03293091

Type: Neutral
Formula: C₁₆H₂₂O₂

SMILES:

O(C(\C=C/c1ccccc1)CCCCC)C(=O)C

InChI:

InChI=1/C16H22O2/c1-3-4-6-11-16(18-14(2)17)13-12-15-9-7-5-8-10-15/h5,7-10,12-13,16H,3-4,6,11H2,1-2H3/b13-12-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3527 kcal/mol

Physical Properties
Molecular Weight: 246.35 g/mol	logS: -4.35443	SlogP: 4.2118	Reactive groups: 0

Topological Properties
Globularity: 0.164646	Sterimol/B1: 3.35211	Sterimol/B2: 3.94571	Sterimol/B3: 4.43816
Sterimol/B4: 7.25118	Sterimol/L: 14.1854

Surface and Volume Properties
Accessible surface: 531.426	Positive charged surface: 352.866	Negative charged surface: 178.561	Volume: 270.5
Hydrophobic surface: 470.729	Hydrophilic surface: 60.697

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.