MMsINC Database Search


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MMsINC code: MMs00482455

Type: Neutral
Formula: C₁₁H₂₀N₂O₃

SMILES:

OC(=O)C(N)CCC(=O)NC1CCCCC1

InChI:

InChI=1/C11H20N2O3/c12-9(11(15)16)6-7-10(14)13-8-4-2-1-3-5-8/h8-9H,1-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4341 kcal/mol

Physical Properties
Molecular Weight: 228.292 g/mol	logS: -1.00514	SlogP: 0.6274	Reactive groups: 0

Topological Properties
Globularity: 0.0720254	Sterimol/B1: 3.51189	Sterimol/B2: 3.53061	Sterimol/B3: 3.63852
Sterimol/B4: 4.18418	Sterimol/L: 15.0237

Surface and Volume Properties
Accessible surface: 472.541	Positive charged surface: 354.526	Negative charged surface: 118.015	Volume: 226.375
Hydrophobic surface: 287.414	Hydrophilic surface: 185.127

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.