MMsINC Database Search


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MMsINC code: MMs03201301

Type: Neutral
Formula: C₅H₁₀N₂O₄

SMILES:

OC(=O)C(NO)CCC(=O)N

InChI:

InChI=1/C5H10N2O4/c6-4(8)2-1-3(7-11)5(9)10/h3,7,11H,1-2H2,(H2,6,8)(H,9,10)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7961 kcal/mol

Physical Properties
Molecular Weight: 162.145 g/mol	logS: 0.55662	SlogP: -1.3161	Reactive groups: 0

Topological Properties
Globularity: 0.120823	Sterimol/B1: 2.90068	Sterimol/B2: 3.10586	Sterimol/B3: 3.34184
Sterimol/B4: 4.69648	Sterimol/L: 10.753

Surface and Volume Properties
Accessible surface: 340.628	Positive charged surface: 228.551	Negative charged surface: 112.077	Volume: 139.375
Hydrophobic surface: 68.7812	Hydrophilic surface: 271.8468

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

MMs03201302
PUBCHEM-ZINC05112886