MMsINC Database Search


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MMsINC code: MMs02300879

Type: Neutral
Formula: C₇H₁₅NO₂

SMILES:

OC(=O)C(N)(CCCC)C

InChI:

InChI=1/C7H15NO2/c1-3-4-5-7(2,8)6(9)10/h3-5,8H2,1-2H3,(H,9,10)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4285 kcal/mol

Physical Properties
Molecular Weight: 145.202 g/mol	logS: -1.16437	SlogP: 0.9786	Reactive groups: 0

Topological Properties
Globularity: 0.150496	Sterimol/B1: 3.3269	Sterimol/B2: 3.35005	Sterimol/B3: 3.41984
Sterimol/B4: 3.44694	Sterimol/L: 11.8228

Surface and Volume Properties
Accessible surface: 348.801	Positive charged surface: 249.384	Negative charged surface: 99.4165	Volume: 156.25
Hydrophobic surface: 179.752	Hydrophilic surface: 169.049

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.