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NCID-ZINC05837577

MMsINC code: MMs02504890

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6245 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: 0.28389	Sterimol/B1: 3.25039	Sterimol/B2: 3.32175	Sterimol/B3: 3.39681
Sterimol/B4: 3.91565	Sterimol/L: 9.44701

Surface and Volume Properties
Accessible surface: 317.311	Positive charged surface: 252.734	Negative charged surface: 64.5768	Volume: 139.125
Hydrophobic surface: 154.193	Hydrophilic surface: 163.118

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

MMs02504891
NCID-ZINC05837577