MMsINC Database Search


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MMsINC code: MMs02305019

Type: Ionized
Formula: C₁₆H₂₄NO₃+

SMILES:

O(C(=O)C(O)(C(C)C)c1ccccc1)C1CC[NH2+]CC1

InChI:

InChI=1/C16H23NO3/c1-12(2)16(19,13-6-4-3-5-7-13)15(18)20-14-8-10-17-11-9-14/h3-7,12,14,17,19H,8-11H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8325 kcal/mol

Physical Properties
Molecular Weight: 278.372 g/mol	logS: -2.58975	SlogP: 1.1107	Reactive groups: 0

Topological Properties
Globularity: 0.105075	Sterimol/B1: 2.39307	Sterimol/B2: 3.25061	Sterimol/B3: 4.11858
Sterimol/B4: 7.96261	Sterimol/L: 13.7959

Surface and Volume Properties
Accessible surface: 528.172	Positive charged surface: 388.711	Negative charged surface: 139.461	Volume: 289.375
Hydrophobic surface: 405.494	Hydrophilic surface: 122.678

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

search links for this molecule:

Parent related molecule:

MMs02305018
NCID-ZINC01668930