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MMsINC code: MMs01659958

Type: Neutral
Formula: C₁₆H₂₆NO₃+

SMILES:

O1CCCC1COCC(O)C[NH2+]CCc1ccccc1

InChI:

InChI=1/C16H25NO3/c18-15(12-19-13-16-7-4-10-20-16)11-17-9-8-14-5-2-1-3-6-14/h1-3,5-6,15-18H,4,7-13H2/p+1/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8956 kcal/mol

Physical Properties
Molecular Weight: 280.388 g/mol	logS: -1.79758	SlogP: 0.34897	Reactive groups: 0

Topological Properties
Globularity: 0.030252	Sterimol/B1: 2.85753	Sterimol/B2: 3.50871	Sterimol/B3: 3.58287
Sterimol/B4: 4.15467	Sterimol/L: 20.674

Surface and Volume Properties
Accessible surface: 598.047	Positive charged surface: 463.684	Negative charged surface: 134.363	Volume: 296.875
Hydrophobic surface: 522.44	Hydrophilic surface: 75.607

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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

MMs01659959
ENAMINE-ZINC06228306