MMsINC Database Search


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MMsINC code: MMs03305184

Type: Neutral
Formula: C₁₈H₃₂O₃

SMILES:

O(C(=O)CCCCCC1CCCC=C1)CCOCCCC

InChI:

InChI=1/C18H32O3/c1-2-3-14-20-15-16-21-18(19)13-9-5-8-12-17-10-6-4-7-11-17/h6,10,17H,2-5,7-9,11-16H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6475 kcal/mol

Physical Properties
Molecular Weight: 296.451 g/mol	logS: -4.7653	SlogP: 4.6531	Reactive groups: 1

Topological Properties
Globularity: 0.0281109	Sterimol/B1: 2.12464	Sterimol/B2: 3.65341	Sterimol/B3: 4.11657
Sterimol/B4: 7.76631	Sterimol/L: 21.7999

Surface and Volume Properties
Accessible surface: 669.593	Positive charged surface: 538.138	Negative charged surface: 131.455	Volume: 331
Hydrophobic surface: 576.779	Hydrophilic surface: 92.814

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

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Ions/Tautomers related molecules: no related molecules available.