MMsINC Database Search


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MMsINC code: MMs02865152

Type: Neutral
Formula: C₁₀H₁₆N₂O₄

SMILES:

OC(=O)CCC(=N)CCC(=N)CCC(O)=O

InChI:

InChI=1/C10H16N2O4/c11-7(3-5-9(13)14)1-2-8(12)4-6-10(15)16/h11-12H,1-6H2,(H,13,14)(H,15,16)/b11-7+,12-8+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.82 kcal/mol

Physical Properties
Molecular Weight: 228.248 g/mol	logS: 0.06204	SlogP: 1.53574	Reactive groups: 1

Topological Properties
Globularity: 0.017925	Sterimol/B1: 2.37495	Sterimol/B2: 2.37585	Sterimol/B3: 2.94856
Sterimol/B4: 3.92348	Sterimol/L: 17.8802

Surface and Volume Properties
Accessible surface: 464.286	Positive charged surface: 311.252	Negative charged surface: 153.033	Volume: 216.125
Hydrophobic surface: 192.97	Hydrophilic surface: 271.316

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02865155
PUBCHEM-ZINC02046855