MMsINC Database Search


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MMsINC code: MMs02337864

Type: Neutral
Formula: C₇H₁₃NO₂

SMILES:

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

InChI:

InChI=1/C7H13NO2/c1-3-5(2)4-6(8)7(9)10/h3,5-6H,1,4,8H2,2H3,(H,9,10)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4961 kcal/mol

Physical Properties
Molecular Weight: 143.186 g/mol	logS: -0.99978	SlogP: 0.6105	Reactive groups: 0

Topological Properties
Globularity: 0.299673	Sterimol/B1: 2.29596	Sterimol/B2: 3.21433	Sterimol/B3: 3.78258
Sterimol/B4: 5.77852	Sterimol/L: 9.81954

Surface and Volume Properties
Accessible surface: 342.225	Positive charged surface: 218.479	Negative charged surface: 123.746	Volume: 149.5
Hydrophobic surface: 143.905	Hydrophilic surface: 198.32

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