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MMsINC code: MMs02508909

Type: Ionized
Formula: C₆H₁₄NO₄+

SMILES:

O1C(CO)C(O)C([NH3+])C1OC

InChI:

InChI=1/C6H13NO4/c1-10-6-4(7)5(9)3(2-8)11-6/h3-6,8-9H,2,7H2,1H3/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)=44.6565 kcal/mol

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

Topological Properties
Globularity: 0.162685	Sterimol/B1: 2.66849	Sterimol/B2: 2.70896	Sterimol/B3: 3.19572
Sterimol/B4: 6.1337	Sterimol/L: 10.0982

Surface and Volume Properties
Accessible surface: 348.54	Positive charged surface: 302.425	Negative charged surface: 46.1147	Volume: 151.625
Hydrophobic surface: 195.837	Hydrophilic surface: 152.703

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:

MMs02508908
NCID-ZINC05882376