MMsINC Database Search


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MMsINC code: MMs00013540

Type: Neutral
Formula: C₇H₁₅NO₂

SMILES:

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

InChI:

InChI=1/C7H15NO2/c1-7(2,3)5(8)4-6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.049 kcal/mol

Physical Properties
Molecular Weight: 145.202 g/mol	logS: -0.09218	SlogP: 0.8345	Reactive groups: 0

Topological Properties
Globularity: 0.264331	Sterimol/B1: 2.09846	Sterimol/B2: 2.66583	Sterimol/B3: 4.02175
Sterimol/B4: 5.39492	Sterimol/L: 10.6419

Surface and Volume Properties
Accessible surface: 337.162	Positive charged surface: 224.986	Negative charged surface: 112.176	Volume: 151.5
Hydrophobic surface: 148.51	Hydrophilic surface: 188.652

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.