MMsINC Database Search


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MMsINC code: MMs02616398

Type: Neutral
Formula: C₆H₉NO₂

SMILES:

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

InChI:

InChI=1/C6H9NO2/c1-2-3-5(7)4-6(8)9/h1,5H,3-4,7H2,(H,8,9)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.5524 kcal/mol

Physical Properties
Molecular Weight: 127.143 g/mol	logS: 0.03977	SlogP: -0.188292	Reactive groups: 0

Topological Properties
Globularity: 0.110873	Sterimol/B1: 2.17421	Sterimol/B2: 3.01771	Sterimol/B3: 3.50097
Sterimol/B4: 3.54063	Sterimol/L: 11.5806

Surface and Volume Properties
Accessible surface: 319.992	Positive charged surface: 187.048	Negative charged surface: 132.943	Volume: 128.25
Hydrophobic surface: 166.471	Hydrophilic surface: 153.521

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.