MMsINC Database Search


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MMsINC code: MMs00014995

Type: Neutral
Formula: C₇H₁₅NO₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8994 kcal/mol

Physical Properties
Molecular Weight: 145.202 g/mol	logS: -1.24949	SlogP: 0.5328	Reactive groups: 0

Topological Properties
Globularity: 0.166908	Sterimol/B1: 2.19492	Sterimol/B2: 2.66341	Sterimol/B3: 4.7487
Sterimol/B4: 4.83311	Sterimol/L: 11.3493

Surface and Volume Properties
Accessible surface: 358.167	Positive charged surface: 269.111	Negative charged surface: 89.0564	Volume: 157.75
Hydrophobic surface: 229.655	Hydrophilic surface: 128.512

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.