MMsINC Database Search


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MMsINC code: MMs00482691

Type: Neutral
Formula: C₈H₁₅NO₂

SMILES:

OC(=O)C(N)CC1CCCC1

InChI:

InChI=1/C8H15NO2/c9-7(8(10)11)5-6-3-1-2-4-6/h6-7H,1-5,9H2,(H,10,11)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4526 kcal/mol

Physical Properties
Molecular Weight: 157.213 g/mol	logS: -1.76556	SlogP: 0.9786	Reactive groups: 0

Topological Properties
Globularity: 0.191669	Sterimol/B1: 2.54036	Sterimol/B2: 2.63233	Sterimol/B3: 4.10279
Sterimol/B4: 4.18241	Sterimol/L: 10.9611

Surface and Volume Properties
Accessible surface: 361.975	Positive charged surface: 268.848	Negative charged surface: 93.1276	Volume: 162
Hydrophobic surface: 218.223	Hydrophilic surface: 143.752

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.