MMsINC Database Search


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MMsINC code: MMs02417245

Type: Ionized
Formula: C₆H₁₄NO₄+

SMILES:

O1CC([NH3+])C(O)C(O)C1OC

InChI:

InChI=1/C6H13NO4/c1-10-6-5(9)4(8)3(7)2-11-6/h3-6,8-9H,2,7H2,1H3/p+1/t3-,4-,5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.078 kcal/mol

Physical Properties
Molecular Weight: 164.181 g/mol	logS: 0.83272	SlogP: -2.6786	Reactive groups: 0

Topological Properties
Globularity: 0.127561	Sterimol/B1: 2.8807	Sterimol/B2: 3.18432	Sterimol/B3: 3.22363
Sterimol/B4: 4.91412	Sterimol/L: 10.9371

Surface and Volume Properties
Accessible surface: 341.536	Positive charged surface: 301.221	Negative charged surface: 40.3149	Volume: 151.125
Hydrophobic surface: 193.768	Hydrophilic surface: 147.768

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02417244
NCID-ZINC04934582