MMsINC Database Search


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MMsINC code: MMs02276103

Type: Neutral
Formula: C₈H₁₅NO₄

SMILES:

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

InChI:

InChI=1/C8H15NO4/c1-4(2)5(3-6(10)11)7(9)8(12)13/h4-5,7H,3,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1504 kcal/mol

Physical Properties
Molecular Weight: 189.211 g/mol	logS: -0.58948	SlogP: 0.1452	Reactive groups: 0

Topological Properties
Globularity: 0.266462	Sterimol/B1: 2.50935	Sterimol/B2: 3.39234	Sterimol/B3: 3.73659
Sterimol/B4: 5.51773	Sterimol/L: 10.8046

Surface and Volume Properties
Accessible surface: 361.1	Positive charged surface: 234.029	Negative charged surface: 127.071	Volume: 175.75
Hydrophobic surface: 125.02	Hydrophilic surface: 236.08

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02276104
NCID-ZINC01631046