MMsINC Database Search


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MMsINC code: MMs03167803

Type: Neutral
Formula: C₁₁H₂₂N₂O₃

SMILES:

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

InChI:

InChI=1/C11H22N2O3/c1-3-5-7-8(12)10(14)13-9(6-4-2)11(15)16/h8-9H,3-7,12H2,1-2H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9566 kcal/mol

Physical Properties
Molecular Weight: 230.308 g/mol	logS: -2.05393	SlogP: 0.8734	Reactive groups: 0

Topological Properties
Globularity: 0.121481	Sterimol/B1: 2.3007	Sterimol/B2: 3.8337	Sterimol/B3: 5.5524
Sterimol/B4: 5.89667	Sterimol/L: 14.9275

Surface and Volume Properties
Accessible surface: 500.55	Positive charged surface: 365.894	Negative charged surface: 134.656	Volume: 238.25
Hydrophobic surface: 286.03	Hydrophilic surface: 214.52

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.