MMsINC Database Search


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MMsINC code: MMs02893909

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0515 kcal/mol

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

Topological Properties
Globularity: 0.25126	Sterimol/B1: 2.50821	Sterimol/B2: 2.54326	Sterimol/B3: 4.34234
Sterimol/B4: 5.09208	Sterimol/L: 10.0612

Surface and Volume Properties
Accessible surface: 345.961	Positive charged surface: 216.287	Negative charged surface: 129.674	Volume: 159.125
Hydrophobic surface: 116.227	Hydrophilic surface: 229.734

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

MMs02893910
PUBCHEM-ZINC02528491