MMsINC Database Search


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MMsINC code: MMs02243492

Type: Neutral
Formula: C₈H₁₆N₂O₄

SMILES:

O(CC)C(=O)NC(NC(OCC)=O)C

InChI:

InChI=1/C8H16N2O4/c1-4-13-7(11)9-6(3)10-8(12)14-5-2/h6H,4-5H2,1-3H3,(H,9,11)(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-43.3011 kcal/mol

Physical Properties
Molecular Weight: 204.226 g/mol	logS: -0.95168	SlogP: 0.8246	Reactive groups: 0

Topological Properties
Globularity: 0.0605056	Sterimol/B1: 2.24089	Sterimol/B2: 2.42942	Sterimol/B3: 3.50091
Sterimol/B4: 6.97502	Sterimol/L: 14.1943

Surface and Volume Properties
Accessible surface: 459.144	Positive charged surface: 343.135	Negative charged surface: 116.009	Volume: 196.25
Hydrophobic surface: 276.922	Hydrophilic surface: 182.222

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.