MMsINC Database Search


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MMsINC code: MMs02234332

Type: Neutral
Formula: C₉H₁₈N₂O₃

SMILES:

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

InChI:

InChI=1/C9H18N2O3/c1-4-5(2)7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t5-,6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6084 kcal/mol

Physical Properties
Molecular Weight: 202.254 g/mol	logS: -1.02349	SlogP: -0.0509	Reactive groups: 0

Topological Properties
Globularity: 0.139875	Sterimol/B1: 2.64439	Sterimol/B2: 2.68703	Sterimol/B3: 4.03163
Sterimol/B4: 4.94063	Sterimol/L: 13.0524

Surface and Volume Properties
Accessible surface: 418.275	Positive charged surface: 289.239	Negative charged surface: 129.036	Volume: 199.5
Hydrophobic surface: 197.451	Hydrophilic surface: 220.824

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.