MMsINC Database Search


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MMsINC code: MMs01985174

Type: Neutral
Formula: C₉H₁₈N₂O₃

SMILES:

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

InChI:

InChI=1/C9H18N2O3/c1-3-4-5-7(9(13)14)11-8(12)6(2)10/h6-7H,3-5,10H2,1-2H3,(H,11,12)(H,13,14)/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9853 kcal/mol

Physical Properties
Molecular Weight: 202.254 g/mol	logS: -1.33694	SlogP: 0.0932	Reactive groups: 0

Topological Properties
Globularity: 0.0960021	Sterimol/B1: 2.29012	Sterimol/B2: 3.31875	Sterimol/B3: 3.38154
Sterimol/B4: 7.69842	Sterimol/L: 12.4422

Surface and Volume Properties
Accessible surface: 435.735	Positive charged surface: 307.535	Negative charged surface: 128.199	Volume: 204
Hydrophobic surface: 221.454	Hydrophilic surface: 214.281

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.