MMsINC Database Search


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MMsINC code: MMs00482692

Type: Neutral
Formula: C₆H₁₁NO₂

SMILES:

OC(=O)C(N)CC(C)=C

InChI:

InChI=1/C6H11NO2/c1-4(2)3-5(7)6(8)9/h5H,1,3,7H2,2H3,(H,8,9)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5609 kcal/mol

Physical Properties
Molecular Weight: 129.159 g/mol	logS: -0.29974	SlogP: 0.3645	Reactive groups: 0

Topological Properties
Globularity: 0.1583	Sterimol/B1: 2.11517	Sterimol/B2: 2.58349	Sterimol/B3: 3.4086
Sterimol/B4: 4.66579	Sterimol/L: 9.58073

Surface and Volume Properties
Accessible surface: 318.834	Positive charged surface: 202.989	Negative charged surface: 115.844	Volume: 133.875
Hydrophobic surface: 145.377	Hydrophilic surface: 173.457

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.