MMsINC Database Search


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MMsINC code: MMs00006458

Type: Neutral
Formula: C₇H₁₅NO₂

SMILES:

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

InChI:

InChI=1/C7H15NO2/c1-5(2)3-6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.10634 kcal/mol

Physical Properties
Molecular Weight: 145.202 g/mol	logS: -0.71908	SlogP: 0.8345	Reactive groups: 0

Topological Properties
Globularity: 0.145113	Sterimol/B1: 2.04613	Sterimol/B2: 2.82265	Sterimol/B3: 3.90458
Sterimol/B4: 4.69119	Sterimol/L: 11.8278

Surface and Volume Properties
Accessible surface: 348.044	Positive charged surface: 247.421	Negative charged surface: 100.623	Volume: 153
Hydrophobic surface: 172.725	Hydrophilic surface: 175.319

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.