MMsINC Database Search


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MMsINC code: MMs03078667

Type: Neutral
Formula: C₆H₁₄N₂O₃

SMILES:

OC(=O)C(N)CCCCNO

InChI:

InChI=1/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6457 kcal/mol

Physical Properties
Molecular Weight: 162.189 g/mol	logS: 0.6222	SlogP: -0.4526	Reactive groups: 0

Topological Properties
Globularity: 0.0574712	Sterimol/B1: 2.63857	Sterimol/B2: 3.17881	Sterimol/B3: 3.40183
Sterimol/B4: 3.66518	Sterimol/L: 13.2253

Surface and Volume Properties
Accessible surface: 380.161	Positive charged surface: 278.318	Negative charged surface: 101.843	Volume: 156
Hydrophobic surface: 144.059	Hydrophilic surface: 236.102

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.