MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02486515

Type: Ionized
Formula: C₇H₁₅NO₅

SMILES:

O1C(CO)C(O)C([O-])C([NH2+]C)C1O

InChI:

InChI=1/C7H14NO5/c1-8-4-6(11)5(10)3(2-9)13-7(4)12/h3-10,12H,2H2,1H3/q-1/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)=26.9844 kcal/mol

Physical Properties
Molecular Weight: 193.199 g/mol	logS: 1.23334	SlogP: -3.5823	Reactive groups: 0

Topological Properties
Globularity: 0.121732	Sterimol/B1: 3.07061	Sterimol/B2: 3.61097	Sterimol/B3: 3.61475
Sterimol/B4: 4.42758	Sterimol/L: 11.1527

Surface and Volume Properties
Accessible surface: 365.297	Positive charged surface: 283.134	Negative charged surface: 82.1632	Volume: 171.875
Hydrophobic surface: 170.115	Hydrophilic surface: 195.182

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 1	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:

MMs02486514
NCID-ZINC05700047