MMsINC Database Search


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MMsINC code: MMs02337863

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7852 kcal/mol

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

Topological Properties
Globularity: 0.227187	Sterimol/B1: 2.25214	Sterimol/B2: 2.45785	Sterimol/B3: 3.9338
Sterimol/B4: 4.96818	Sterimol/L: 10.8596

Surface and Volume Properties
Accessible surface: 343.651	Positive charged surface: 213.85	Negative charged surface: 129.801	Volume: 151.75
Hydrophobic surface: 136.784	Hydrophilic surface: 206.867

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.