MMsINC Database Search


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MMsINC code: MMs03304439

Type: Neutral
Formula: C₁₇H₃₀O₂

SMILES:

O(C(=O)CCCCCC1CCCC=C1)CCCCC

InChI:

InChI=1/C17H30O2/c1-2-3-10-15-19-17(18)14-9-5-8-13-16-11-6-4-7-12-16/h6,11,16H,2-5,7-10,12-15H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5833 kcal/mol

Physical Properties
Molecular Weight: 266.425 g/mol	logS: -5.13788	SlogP: 5.0266	Reactive groups: 1

Topological Properties
Globularity: 0.0173448	Sterimol/B1: 2.8651	Sterimol/B2: 3.10712	Sterimol/B3: 3.71562
Sterimol/B4: 3.97038	Sterimol/L: 22.0826

Surface and Volume Properties
Accessible surface: 617.001	Positive charged surface: 479.539	Negative charged surface: 137.463	Volume: 307
Hydrophobic surface: 528.341	Hydrophilic surface: 88.66

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.