MMsINC Database Search


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MMsINC code: MMs01786525

Type: Neutral
Formula: C₁₆H₂₆O₃

SMILES:

O=C1CC(CCCCCC)C(C(OCC)=O)C(=C1)C

InChI:

InChI=1/C16H26O3/c1-4-6-7-8-9-13-11-14(17)10-12(3)15(13)16(18)19-5-2/h10,13,15H,4-9,11H2,1-3H3/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0306 kcal/mol

Physical Properties
Molecular Weight: 266.381 g/mol	logS: -4.57382	SlogP: 3.6714	Reactive groups: 1

Topological Properties
Globularity: 0.106097	Sterimol/B1: 3.38125	Sterimol/B2: 4.16624	Sterimol/B3: 4.82221
Sterimol/B4: 6.79277	Sterimol/L: 15.2759

Surface and Volume Properties
Accessible surface: 558.865	Positive charged surface: 396.564	Negative charged surface: 162.301	Volume: 284.5
Hydrophobic surface: 453.376	Hydrophilic surface: 105.489

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.