MMsINC Database Search


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MMsINC code: MMs02442996

Type: Ionized
Formula: C₆H₁₄NO₄+

SMILES:

O1C(C[NH3+])C(O)C(O)C1CO

InChI:

InChI=1/C6H13NO4/c7-1-3-5(9)6(10)4(2-8)11-3/h3-6,8-10H,1-2,7H2/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)=46.5332 kcal/mol

Physical Properties
Molecular Weight: 164.181 g/mol	logS: 1.05863	SlogP: -3.2902	Reactive groups: 0

Topological Properties
Globularity: 0.301434	Sterimol/B1: 3.1575	Sterimol/B2: 3.65837	Sterimol/B3: 4.10423
Sterimol/B4: 4.69679	Sterimol/L: 9.04864

Surface and Volume Properties
Accessible surface: 342.854	Positive charged surface: 290.456	Negative charged surface: 52.3977	Volume: 151.75
Hydrophobic surface: 137.836	Hydrophilic surface: 205.018

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02442995
NCID-ZINC05120775