MMsINC Database Search


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MMsINC code: MMs02240825

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5962 kcal/mol

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

Topological Properties
Globularity: 0.126096	Sterimol/B1: 2.72844	Sterimol/B2: 2.80401	Sterimol/B3: 3.11564
Sterimol/B4: 4.69525	Sterimol/L: 9.79316

Surface and Volume Properties
Accessible surface: 314.318	Positive charged surface: 192.29	Negative charged surface: 122.028	Volume: 132.25
Hydrophobic surface: 142.129	Hydrophilic surface: 172.189

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.