MMsINC Database Search


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MMsINC code: MMs02255766

Type: Neutral
Formula: C₆H₁₂N₂O₄

SMILES:

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

InChI:

InChI=1/C6H12N2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4235 kcal/mol

Physical Properties
Molecular Weight: 176.172 g/mol	logS: 0.63152	SlogP: -1.4096	Reactive groups: 0

Topological Properties
Globularity: 0.0885224	Sterimol/B1: 2.70995	Sterimol/B2: 3.30181	Sterimol/B3: 3.69939
Sterimol/B4: 4.14936	Sterimol/L: 11.4943

Surface and Volume Properties
Accessible surface: 361.084	Positive charged surface: 230.046	Negative charged surface: 131.038	Volume: 156.625
Hydrophobic surface: 73.5376	Hydrophilic surface: 287.5464

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

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Ions/Tautomers related molecules: no related molecules available.