MMsINC Database Search


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MMsINC code: MMs02481515

Type: Neutral
Formula: C₈H₁₇NO₂

SMILES:

OC(CC1N(O)CCCC1)C

InChI:

InChI=1/C8H17NO2/c1-7(10)6-8-4-2-3-5-9(8)11/h7-8,10-11H,2-6H2,1H3/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3996 kcal/mol

Physical Properties
Molecular Weight: 159.229 g/mol	logS: -0.24146	SlogP: 1.001	Reactive groups: 0

Topological Properties
Globularity: 0.19652	Sterimol/B1: 3.10118	Sterimol/B2: 3.48708	Sterimol/B3: 3.57577
Sterimol/B4: 4.69018	Sterimol/L: 10.61

Surface and Volume Properties
Accessible surface: 358.795	Positive charged surface: 292.516	Negative charged surface: 66.2784	Volume: 167.875
Hydrophobic surface: 265.976	Hydrophilic surface: 92.819

Pharmacophoric Properties
Hydrogen bond donors: 2	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.