MMsINC Database Search


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MMsINC code: MMs00484808

Type: Neutral
Formula: C₇H₁₄N₂O₃

SMILES:

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

InChI:

InChI=1/C7H14N2O3/c1-3-5(8)6(10)9-4(2)7(11)12/h4-5H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.38 kcal/mol

Physical Properties
Molecular Weight: 174.2 g/mol	logS: -0.3065	SlogP: -0.687	Reactive groups: 0

Topological Properties
Globularity: 0.0720503	Sterimol/B1: 2.79582	Sterimol/B2: 2.86328	Sterimol/B3: 3.17457
Sterimol/B4: 4.69741	Sterimol/L: 11.7489

Surface and Volume Properties
Accessible surface: 381.924	Positive charged surface: 254.134	Negative charged surface: 127.79	Volume: 168.875
Hydrophobic surface: 162.127	Hydrophilic surface: 219.797

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.