MMsINC Database Search


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MMsINC code: MMs02308030

Type: Neutral
Formula: C₈H₁₅NO₂

SMILES:

OC(=O)C(N)C1CCCC1C

InChI:

InChI=1/C8H15NO2/c1-5-3-2-4-6(5)7(9)8(10)11/h5-7H,2-4,9H2,1H3,(H,10,11)/t5-,6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2055 kcal/mol

Physical Properties
Molecular Weight: 157.213 g/mol	logS: -1.45211	SlogP: 0.8345	Reactive groups: 0

Topological Properties
Globularity: 0.170687	Sterimol/B1: 2.21457	Sterimol/B2: 2.50333	Sterimol/B3: 3.43083
Sterimol/B4: 5.92556	Sterimol/L: 9.57654

Surface and Volume Properties
Accessible surface: 345.196	Positive charged surface: 255.784	Negative charged surface: 89.412	Volume: 161.625
Hydrophobic surface: 196.114	Hydrophilic surface: 149.082

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

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.