MMsINC Database Search


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MMsINC code: MMs02245693

Type: Neutral
Formula: C₈H₁₆N₂O₃

SMILES:

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

InChI:

InChI=1/C8H16N2O3/c1-3-5(2)7(9)8(13)10-4-6(11)12/h5,7H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t5-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7771 kcal/mol

Physical Properties
Molecular Weight: 188.227 g/mol	logS: -0.69628	SlogP: -0.4394	Reactive groups: 0

Topological Properties
Globularity: 0.121256	Sterimol/B1: 2.39179	Sterimol/B2: 3.29321	Sterimol/B3: 3.45135
Sterimol/B4: 5.71406	Sterimol/L: 12.9728

Surface and Volume Properties
Accessible surface: 405.206	Positive charged surface: 278.11	Negative charged surface: 127.097	Volume: 185.25
Hydrophobic surface: 173.273	Hydrophilic surface: 231.933

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.