MMsINC Database Search


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MMsINC code: MMs03687487

Type: Neutral
Formula: C₇H₁₄N₂O₄

SMILES:

OC(=O)C(N)CCCN(O)C(=O)C

InChI:

InChI=1/C7H14N2O4/c1-5(10)9(13)4-2-3-6(8)7(11)12/h6,13H,2-4,8H2,1H3,(H,11,12)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0134 kcal/mol

Physical Properties
Molecular Weight: 190.199 g/mol	logS: 0.3354	SlogP: -0.5838	Reactive groups: 0

Topological Properties
Globularity: 0.104051	Sterimol/B1: 2.71213	Sterimol/B2: 2.96949	Sterimol/B3: 3.87242
Sterimol/B4: 4.16507	Sterimol/L: 12.9186

Surface and Volume Properties
Accessible surface: 401.822	Positive charged surface: 271.652	Negative charged surface: 130.17	Volume: 177.125
Hydrophobic surface: 178.6	Hydrophilic surface: 223.222

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.