MMsINC Database Search


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MMsINC code: MMs00020237

Type: Neutral
Formula: C₇H₁₅NO₂

SMILES:

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

InChI:

InChI=1/C7H15NO2/c1-4-5(2)6(8)7(9)10-3/h5-6H,4,8H2,1-3H3/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0242 kcal/mol

Physical Properties
Molecular Weight: 145.202 g/mol	logS: -0.93604	SlogP: 0.5328	Reactive groups: 0

Topological Properties
Globularity: 0.100914	Sterimol/B1: 2.55504	Sterimol/B2: 2.99747	Sterimol/B3: 3.419
Sterimol/B4: 4.99106	Sterimol/L: 11.4097

Surface and Volume Properties
Accessible surface: 345.852	Positive charged surface: 262.351	Negative charged surface: 83.5004	Volume: 156
Hydrophobic surface: 222.618	Hydrophilic surface: 123.234

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.