MMsINC Database Search


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MMsINC code: MMs03201980

Type: Neutral
Formula: C₆H₁₄N₂O₃

SMILES:

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

InChI:

InChI=1/C6H14N2O3/c7-4(6(10)11)2-1-3-5(8)9/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.803857 kcal/mol

Physical Properties
Molecular Weight: 162.189 g/mol	logS: 0.7474	SlogP: -1.1543	Reactive groups: 0

Topological Properties
Globularity: 0.0752428	Sterimol/B1: 2.59078	Sterimol/B2: 3.14797	Sterimol/B3: 3.49611
Sterimol/B4: 3.49916	Sterimol/L: 11.9591

Surface and Volume Properties
Accessible surface: 372.339	Positive charged surface: 274.48	Negative charged surface: 97.8593	Volume: 155.125
Hydrophobic surface: 115.657	Hydrophilic surface: 256.682

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