MMsINC Database Search


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MMsINC code: MMs00255913

Type: Neutral
Formula: C₈H₁₆N₂O₄

SMILES:

OC(CNC(=O)C(=O)NCC(O)C)C

InChI:

InChI=1/C8H16N2O4/c1-5(11)3-9-7(13)8(14)10-4-6(2)12/h5-6,11-12H,3-4H2,1-2H3,(H,9,13)(H,10,14)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1425 kcal/mol

Physical Properties
Molecular Weight: 204.226 g/mol	logS: -0.18502	SlogP: -2.0196	Reactive groups: 0

Topological Properties
Globularity: 0.028156	Sterimol/B1: 2.41617	Sterimol/B2: 2.93927	Sterimol/B3: 3.126
Sterimol/B4: 3.7759	Sterimol/L: 15.7922

Surface and Volume Properties
Accessible surface: 446.576	Positive charged surface: 317.232	Negative charged surface: 129.344	Volume: 192.625
Hydrophobic surface: 210.475	Hydrophilic surface: 236.101

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.