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MMsINC code: MMs03684010

Type: Neutral
Formula: C₇H₁₃NO₄

SMILES:

OC(=O)C(CC(N)C(O)=O)(C)C

InChI:

InChI=1/C7H13NO4/c1-7(2,6(11)12)3-4(8)5(9)10/h4H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9834 kcal/mol

Physical Properties
Molecular Weight: 175.184 g/mol	logS: 0.23919	SlogP: -0.1008	Reactive groups: 0

Topological Properties
Globularity: 0.229515	Sterimol/B1: 2.17476	Sterimol/B2: 2.98196	Sterimol/B3: 3.75726
Sterimol/B4: 4.83943	Sterimol/L: 10.7527

Surface and Volume Properties
Accessible surface: 352.831	Positive charged surface: 228.306	Negative charged surface: 124.525	Volume: 160.875
Hydrophobic surface: 105.186	Hydrophilic surface: 247.645

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03684011
PUBCHEM-ZINC06357664