MMsINC Database Search


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MMsINC code: MMs02823212

Type: Neutral
Formula: C₁₇H₃₁NO₂

SMILES:

O(C(=O)CC1CCCCC1)CCCN1CCCCC1C

InChI:

InChI=1/C17H31NO2/c1-15-8-5-6-11-18(15)12-7-13-20-17(19)14-16-9-3-2-4-10-16/h15-16H,2-14H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5581 kcal/mol

Physical Properties
Molecular Weight: 281.44 g/mol	logS: -3.86292	SlogP: 3.7645	Reactive groups: 1

Topological Properties
Globularity: 0.0257519	Sterimol/B1: 2.16483	Sterimol/B2: 2.71046	Sterimol/B3: 3.33733
Sterimol/B4: 6.66516	Sterimol/L: 18.7687

Surface and Volume Properties
Accessible surface: 583.345	Positive charged surface: 474.538	Negative charged surface: 108.807	Volume: 309.75
Hydrophobic surface: 533.3	Hydrophilic surface: 50.045

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: 1

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Ions/Tautomers related molecules

MMs02823213
PUBCHEM-ZINC01844552