MMsINC Database Search


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MMsINC code: MMs03287360

Type: Neutral
Formula: C₁₇H₃₀O₂

SMILES:

O(C(CC)CC)C(=O)CCCCCC1CCCC=C1

InChI:

InChI=1/C17H30O2/c1-3-16(4-2)19-17(18)14-10-6-9-13-15-11-7-5-8-12-15/h7,11,15-16H,3-6,8-10,12-14H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7159 kcal/mol

Physical Properties
Molecular Weight: 266.425 g/mol	logS: -4.63642	SlogP: 5.025	Reactive groups: 1

Topological Properties
Globularity: 0.0423363	Sterimol/B1: 2.51732	Sterimol/B2: 2.84881	Sterimol/B3: 4.02112
Sterimol/B4: 6.90227	Sterimol/L: 18.188

Surface and Volume Properties
Accessible surface: 589.03	Positive charged surface: 451.364	Negative charged surface: 137.666	Volume: 304.625
Hydrophobic surface: 503.026	Hydrophilic surface: 86.004

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: 1

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Ions/Tautomers related molecules: no related molecules available.