MMsINC Database Search


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MMsINC code: MMs00012401

Type: Ionized
Formula: C₇H₁₈NO₅+

SMILES:

OC(C(O)C(O)CO)C(O)C[NH2+]C

InChI:

InChI=1/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/p+1/t4-,5+,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3656 kcal/mol

Physical Properties
Molecular Weight: 196.223 g/mol	logS: 1.67961	SlogP: -4.3845	Reactive groups: 0

Topological Properties
Globularity: 0.0650952	Sterimol/B1: 3.19471	Sterimol/B2: 3.20534	Sterimol/B3: 3.4248
Sterimol/B4: 3.47666	Sterimol/L: 14.2734

Surface and Volume Properties
Accessible surface: 405.214	Positive charged surface: 333.866	Negative charged surface: 71.3479	Volume: 184.875
Hydrophobic surface: 180.421	Hydrophilic surface: 224.793

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs00012400
ACROSORGANICS-ZINC02020259