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MMsINC code: MMs00483721

Type: Neutral
Formula: C₉H₁₈N₂O₃

SMILES:

O(C(=O)C(NC(=O)CN)CCCC)C

InChI:

InChI=1/C9H18N2O3/c1-3-4-5-7(9(13)14-2)11-8(12)6-10/h7H,3-6,10H2,1-2H3,(H,11,12)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5515 kcal/mol

Physical Properties
Molecular Weight: 202.254 g/mol	logS: -1.42206	SlogP: -0.2069	Reactive groups: 0

Topological Properties
Globularity: 0.0784069	Sterimol/B1: 2.90166	Sterimol/B2: 3.03355	Sterimol/B3: 4.29473
Sterimol/B4: 7.53661	Sterimol/L: 12.2645

Surface and Volume Properties
Accessible surface: 454.314	Positive charged surface: 357.849	Negative charged surface: 96.4655	Volume: 206.75
Hydrophobic surface: 295.933	Hydrophilic surface: 158.381

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00483722
BACHEM-ZINC02556607