MMsINC Database Search


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MMsINC code: MMs00755015

Type: Ionized
Formula: C₁₆H₂₆NO₃+

SMILES:

O1C(C[NH+](CC1C)CC(O)COCc1ccccc1)C

InChI:

InChI=1/C16H25NO3/c1-13-8-17(9-14(2)20-13)10-16(18)12-19-11-15-6-4-3-5-7-15/h3-7,13-14,16,18H,8-12H2,1-2H3/p+1/t13-,14+,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0212 kcal/mol

Physical Properties
Molecular Weight: 280.388 g/mol	logS: -2.11794	SlogP: 0.5226	Reactive groups: 0

Topological Properties
Globularity: 0.0608328	Sterimol/B1: 2.18922	Sterimol/B2: 2.44763	Sterimol/B3: 4.95011
Sterimol/B4: 6.62317	Sterimol/L: 17.0267

Surface and Volume Properties
Accessible surface: 582.849	Positive charged surface: 430.131	Negative charged surface: 152.718	Volume: 297.375
Hydrophobic surface: 484.147	Hydrophilic surface: 98.702

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

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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Parent related molecule:

MMs00755014
CHEMBRIDGE-ZINC03864489