MMsINC Database Search


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MMsINC code: MMs00009095

Type: Neutral
Formula: C₆H₁₂N₂O₃

SMILES:

OC(=O)C(NC(=O)C(N)C)C

InChI:

InChI=1/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1694 kcal/mol

Physical Properties
Molecular Weight: 160.173 g/mol	logS: -0.10473	SlogP: -1.0771	Reactive groups: 0

Topological Properties
Globularity: 0.0759263	Sterimol/B1: 2.3596	Sterimol/B2: 2.87948	Sterimol/B3: 2.99124
Sterimol/B4: 5.11377	Sterimol/L: 11.1178

Surface and Volume Properties
Accessible surface: 356.296	Positive charged surface: 238.026	Negative charged surface: 118.27	Volume: 150.875
Hydrophobic surface: 131.294	Hydrophilic surface: 225.002

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.