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NCID-ZINC05837560

MMsINC code: MMs02504883

Type: Neutral
Formula: C₆H₁₃NO₃

SMILES:

OC1C(O)C(O)CNC1C

InChI:

InChI=1/C6H13NO3/c1-3-5(9)6(10)4(8)2-7-3/h3-10H,2H2,1H3/t3-,4-,5+,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.393 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 147.174 g/mol	logS: 0.77409	SlogP: -1.9392	Reactive groups: 0

Topological Properties
Globularity: 0.279827	Sterimol/B1: 3.09578	Sterimol/B2: 3.35465	Sterimol/B3: 3.39743
Sterimol/B4: 4.27026	Sterimol/L: 8.97829

Surface and Volume Properties
Accessible surface: 320.526	Positive charged surface: 261.402	Negative charged surface: 59.1234	Volume: 139.25
Hydrophobic surface: 160.618	Hydrophilic surface: 159.908

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules

MMs02504884
NCID-ZINC05837560