MMsINC Database Search


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MMsINC code: MMs02476466

Type: Ionized
Formula: C₇H₁₆NO₃+

SMILES:

O(C(=O)C(C(O)C([NH3+])C)C)C

InChI:

InChI=1/C7H15NO3/c1-4(7(10)11-3)6(9)5(2)8/h4-6,9H,8H2,1-3H3/p+1/t4-,5+,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3255 kcal/mol

Physical Properties
Molecular Weight: 162.209 g/mol	logS: 0.12596	SlogP: -1.2132	Reactive groups: 0

Topological Properties
Globularity: 0.170225	Sterimol/B1: 2.14118	Sterimol/B2: 2.41304	Sterimol/B3: 4.56598
Sterimol/B4: 4.62885	Sterimol/L: 11.8792

Surface and Volume Properties
Accessible surface: 368.564	Positive charged surface: 294.649	Negative charged surface: 73.9145	Volume: 165.875
Hydrophobic surface: 219.513	Hydrophilic surface: 149.051

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02476465
NCID-ZINC05572858