MMsINC Database Search


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MMsINC code: MMs00482466

Type: Neutral
Formula: C₇H₁₂N₂O₃

SMILES:

OC(=O)C1N(CCC1)C(=O)CN

InChI:

InChI=1/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2455 kcal/mol

Physical Properties
Molecular Weight: 172.184 g/mol	logS: 0.1033	SlogP: -0.9793	Reactive groups: 0

Topological Properties
Globularity: 0.102172	Sterimol/B1: 2.18835	Sterimol/B2: 3.0096	Sterimol/B3: 3.10285
Sterimol/B4: 6.47984	Sterimol/L: 10.4568

Surface and Volume Properties
Accessible surface: 357.172	Positive charged surface: 263.264	Negative charged surface: 93.9081	Volume: 158.5
Hydrophobic surface: 180.656	Hydrophilic surface: 176.516

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.