MMsINC Database Search


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MMsINC code: MMs02125904

Type: Ionized
Formula: C₆H₁₃NO₄

SMILES:

OC1C([O-])C([NH2+]CC1O)CO

InChI:

InChI=1/C6H12NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-9,11H,1-2H2/q-1/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)=21.977 kcal/mol

Physical Properties
Molecular Weight: 163.173 g/mol	logS: 1.25671	SlogP: -3.5548	Reactive groups: 0

Topological Properties
Globularity: 0.17472	Sterimol/B1: 2.47759	Sterimol/B2: 2.95242	Sterimol/B3: 4.1077
Sterimol/B4: 5.22633	Sterimol/L: 10.4639

Surface and Volume Properties
Accessible surface: 323.33	Positive charged surface: 246.484	Negative charged surface: 76.8465	Volume: 144.625
Hydrophobic surface: 146.629	Hydrophilic surface: 176.701

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

MMs02125903
LOPAC-ZINC03870515