MMsINC Database Search


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MMsINC code: MMs03098825

Type: Neutral
Formula: C₇H₁₃NO₂

SMILES:

OC(=O)CC1CCCC1N

InChI:

InChI=1/C7H13NO2/c8-6-3-1-2-5(6)4-7(9)10/h5-6H,1-4,8H2,(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)=7.47161 kcal/mol

Physical Properties
Molecular Weight: 143.186 g/mol	logS: 0.00986	SlogP: 0.5885	Reactive groups: 0

Topological Properties
Globularity: 0.166494	Sterimol/B1: 2.31058	Sterimol/B2: 2.7202	Sterimol/B3: 3.23036
Sterimol/B4: 5.67454	Sterimol/L: 10.3907

Surface and Volume Properties
Accessible surface: 331.828	Positive charged surface: 244.852	Negative charged surface: 86.9762	Volume: 144.375
Hydrophobic surface: 183.155	Hydrophilic surface: 148.673

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.