MMsINC Database Search


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MMsINC code: MMs02335537

Type: Neutral
Formula: C₇H₁₅NO₂

SMILES:

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

InChI:

InChI=1/C7H15NO2/c1-4(2)5(3)6(8)7(9)10/h4-6H,8H2,1-3H3,(H,9,10)/t5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6321 kcal/mol

Physical Properties
Molecular Weight: 145.202 g/mol	logS: -1.03893	SlogP: 0.6904	Reactive groups: 0

Topological Properties
Globularity: 0.280761	Sterimol/B1: 2.07765	Sterimol/B2: 3.82733	Sterimol/B3: 3.92902
Sterimol/B4: 4.85691	Sterimol/L: 10.0086

Surface and Volume Properties
Accessible surface: 328.872	Positive charged surface: 218.06	Negative charged surface: 110.812	Volume: 151.625
Hydrophobic surface: 139.997	Hydrophilic surface: 188.875

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.