MMsINC Database Search


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MMsINC code: MMs02369859

Type: Neutral
Formula: C₇H₁₅NO₂

SMILES:

OC(=O)CCCNC(C)C

InChI:

InChI=1/C7H15NO2/c1-6(2)8-5-3-4-7(9)10/h6,8H,3-5H2,1-2H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.27548 kcal/mol

Physical Properties
Molecular Weight: 145.202 g/mol	logS: -0.09143	SlogP: 0.8492	Reactive groups: 0

Topological Properties
Globularity: 0.0723233	Sterimol/B1: 2.24947	Sterimol/B2: 2.542	Sterimol/B3: 3.37645
Sterimol/B4: 4.72863	Sterimol/L: 12.9668

Surface and Volume Properties
Accessible surface: 369.946	Positive charged surface: 266.506	Negative charged surface: 103.44	Volume: 155.625
Hydrophobic surface: 213.422	Hydrophilic surface: 156.524

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.