MMsINC Database Search


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MMsINC code: MMs03405232

Type: Ionized
Formula: C₇H₁₄NO₅-

SMILES:

OC1C([O-])C([NH2+]C(C[O-])C1O)CO

InChI:

InChI=1/C7H13NO5/c9-1-3-5(11)7(13)6(12)4(2-10)8-3/h3-9,12-13H,1-2H2/q-2/p+1/t3-,4-,5+,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.273 kcal/mol

Physical Properties
Molecular Weight: 192.191 g/mol	logS: 1.38773	SlogP: -3.7557	Reactive groups: 0

Topological Properties
Globularity: 0.191575	Sterimol/B1: 2.42883	Sterimol/B2: 2.95443	Sterimol/B3: 3.71846
Sterimol/B4: 6.4738	Sterimol/L: 10.4339

Surface and Volume Properties
Accessible surface: 352.961	Positive charged surface: 229.506	Negative charged surface: 123.455	Volume: 165.625
Hydrophobic surface: 143.814	Hydrophilic surface: 209.147

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 1
Chiral centers: 5

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:

MMs03405231
PUBCHEM-ZINC05830407