MMsINC Database Search


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MMsINC code: MMs02482395

Type: Neutral
Formula: C₁₇H₃₀O₂

SMILES:

O(C(=O)CCCCCCCCCCC1CCC=C1)C

InChI:

InChI=1/C17H30O2/c1-19-17(18)15-9-7-5-3-2-4-6-8-12-16-13-10-11-14-16/h10,13,16H,2-9,11-12,14-15H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2365 kcal/mol

Physical Properties
Molecular Weight: 266.425 g/mol	logS: -5.63934	SlogP: 5.0266	Reactive groups: 1

Topological Properties
Globularity: 0.0176464	Sterimol/B1: 2.56937	Sterimol/B2: 3.06292	Sterimol/B3: 3.3147
Sterimol/B4: 3.81567	Sterimol/L: 22.8669

Surface and Volume Properties
Accessible surface: 626.884	Positive charged surface: 499.208	Negative charged surface: 127.677	Volume: 305.125
Hydrophobic surface: 548.27	Hydrophilic surface: 78.614

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.