MMsINC Database Search


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MMsINC code: MMs02905000

Type: Ionized
Formula: C₆H₁₄NO₃+

SMILES:

OC1C(O)C(O)C[NH2+]C1C

InChI:

InChI=1/C6H13NO3/c1-3-5(9)6(10)4(8)2-7-3/h3-10H,2H2,1H3/p+1/t3-,4+,5+,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7567 kcal/mol

Physical Properties
Molecular Weight: 148.182 g/mol	logS: 0.79848	SlogP: -2.9654	Reactive groups: 0

Topological Properties
Globularity: 0.194543	Sterimol/B1: 2.92545	Sterimol/B2: 3.2199	Sterimol/B3: 3.24112
Sterimol/B4: 4.38257	Sterimol/L: 9.67439

Surface and Volume Properties
Accessible surface: 322.551	Positive charged surface: 257.928	Negative charged surface: 64.6222	Volume: 141.25
Hydrophobic surface: 151.694	Hydrophilic surface: 170.857

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs02904999
PUBCHEM-ZINC02585424