MMsINC Database Search


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MMsINC code: MMs00463802

Type: Neutral
Formula: C₈H₁₄N₂O₃

SMILES:

OC(=O)C(NC(=O)C1NCCC1)C

InChI:

InChI=1/C8H14N2O3/c1-5(8(12)13)10-7(11)6-3-2-4-9-6/h5-6,9H,2-4H2,1H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0739 kcal/mol

Physical Properties
Molecular Weight: 186.211 g/mol	logS: -0.40548	SlogP: -0.6723	Reactive groups: 0

Topological Properties
Globularity: 0.0635914	Sterimol/B1: 2.30127	Sterimol/B2: 2.76075	Sterimol/B3: 3.19933
Sterimol/B4: 5.08456	Sterimol/L: 12.3392

Surface and Volume Properties
Accessible surface: 396.488	Positive charged surface: 283.318	Negative charged surface: 113.171	Volume: 177.5
Hydrophobic surface: 221.812	Hydrophilic surface: 174.676

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.