MMsINC Database Search


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MMsINC code: MMs00485107

Type: Neutral
Formula: C₁₀H₁₈N₂O₃

SMILES:

OC(=O)C1N(CCC1)C(=O)C(N)C(C)C

InChI:

InChI=1/C10H18N2O3/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15/h6-8H,3-5,11H2,1-2H3,(H,14,15)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0095 kcal/mol

Physical Properties
Molecular Weight: 214.265 g/mol	logS: -0.62745	SlogP: 0.0453	Reactive groups: 0

Topological Properties
Globularity: 0.242238	Sterimol/B1: 2.39118	Sterimol/B2: 4.15528	Sterimol/B3: 4.49947
Sterimol/B4: 5.78946	Sterimol/L: 11.3178

Surface and Volume Properties
Accessible surface: 411.511	Positive charged surface: 296.074	Negative charged surface: 115.436	Volume: 211.125
Hydrophobic surface: 225.8	Hydrophilic surface: 185.711

Pharmacophoric Properties
Hydrogen bond donors: 3	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.