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ACROSORGANICS-ZINC01532678

MMsINC code: MMs00009059

Type: Neutral
Formula: C₅H₁₂N₂O₂

SMILES:

OC(=O)C(N)CCCN

InChI:

InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.376 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 132.163 g/mol	logS: 0.62736	SlogP: -0.8628	Reactive groups: 0

Topological Properties
Globularity: 0.106038	Sterimol/B1: 2.70336	Sterimol/B2: 3.23949	Sterimol/B3: 3.45489
Sterimol/B4: 3.55675	Sterimol/L: 10.8598

Surface and Volume Properties
Accessible surface: 326.236	Positive charged surface: 241.589	Negative charged surface: 84.6473	Volume: 130.625
Hydrophobic surface: 113.973	Hydrophilic surface: 212.263

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

MMs00009060
ACROSORGANICS-ZINC01532678