MMsINC Database Search


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MMsINC code: MMs02366524

Type: Neutral
Formula: C₈H₁₇NO₂

SMILES:

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

InChI:

InChI=1/C8H17NO2/c1-5(2)4-6(3)7(9)8(10)11/h5-7H,4,9H2,1-3H3,(H,10,11)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4614 kcal/mol

Physical Properties
Molecular Weight: 159.229 g/mol	logS: -1.55415	SlogP: 1.0805	Reactive groups: 0

Topological Properties
Globularity: 0.187845	Sterimol/B1: 2.46019	Sterimol/B2: 3.68766	Sterimol/B3: 3.99835
Sterimol/B4: 4.27982	Sterimol/L: 11.259

Surface and Volume Properties
Accessible surface: 366.031	Positive charged surface: 256.753	Negative charged surface: 109.277	Volume: 171.625
Hydrophobic surface: 177.998	Hydrophilic surface: 188.033

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.