MMsINC Database Search


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MMsINC code: MMs02878652

Type: Neutral
Formula: C₉H₁₈N₂O₃

SMILES:

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

InChI:

InChI=1/C9H18N2O3/c1-6(2)5-7(9(13)14)11-8(12)3-4-10/h6-7H,3-5,10H2,1-2H3,(H,11,12)(H,13,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.622 kcal/mol

Physical Properties
Molecular Weight: 202.254 g/mol	logS: -0.89165	SlogP: -0.0493	Reactive groups: 0

Topological Properties
Globularity: 0.116644	Sterimol/B1: 1.98252	Sterimol/B2: 2.96014	Sterimol/B3: 4.77793
Sterimol/B4: 6.72112	Sterimol/L: 13.0035

Surface and Volume Properties
Accessible surface: 441.002	Positive charged surface: 315.383	Negative charged surface: 125.619	Volume: 203.125
Hydrophobic surface: 212.19	Hydrophilic surface: 228.812

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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: no related molecules available.