MMsINC Database Search


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MMsINC code: MMs00483426

Type: Neutral
Formula: C₇H₁₅NO₂

SMILES:

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

InChI:

InChI=1/C7H15NO2/c1-3-4-5-6(8)7(9)10-2/h6H,3-5,8H2,1-2H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.802 kcal/mol

Physical Properties
Molecular Weight: 145.202 g/mol	logS: -1.24949	SlogP: 0.6769	Reactive groups: 0

Topological Properties
Globularity: 0.0683181	Sterimol/B1: 2.81632	Sterimol/B2: 3.02678	Sterimol/B3: 3.09529
Sterimol/B4: 4.53683	Sterimol/L: 12.5509

Surface and Volume Properties
Accessible surface: 373.057	Positive charged surface: 299.223	Negative charged surface: 73.834	Volume: 157
Hydrophobic surface: 260.272	Hydrophilic surface: 112.785

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