MMsINC Database Search


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MMsINC code: MMs00482172

Type: Neutral
Formula: C₇H₁₄N₂O₃

SMILES:

OC(=O)C(NC(=O)C)CCCN

InChI:

InChI=1/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.506 kcal/mol

Physical Properties
Molecular Weight: 174.2 g/mol	logS: 0.13879	SlogP: -0.6854	Reactive groups: 0

Topological Properties
Globularity: 0.0875373	Sterimol/B1: 2.2905	Sterimol/B2: 2.63599	Sterimol/B3: 3.34761
Sterimol/B4: 7.49498	Sterimol/L: 11.3583

Surface and Volume Properties
Accessible surface: 385.74	Positive charged surface: 271.301	Negative charged surface: 114.439	Volume: 170
Hydrophobic surface: 189.196	Hydrophilic surface: 196.544

Pharmacophoric Properties
Hydrogen bond donors: 4	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.