MMsINC Database Search


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MMsINC code: MMs03458494

Type: Neutral
Formula: C₆H₁₁NO₂

SMILES:

OC(=O)C1(N)CC1CC

InChI:

InChI=1/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8118 kcal/mol

Physical Properties
Molecular Weight: 129.159 g/mol	logS: -0.54711	SlogP: 0.1984	Reactive groups: 0

Topological Properties
Globularity: 0.182531	Sterimol/B1: 2.50181	Sterimol/B2: 3.24064	Sterimol/B3: 3.92524
Sterimol/B4: 3.9873	Sterimol/L: 10.4687

Surface and Volume Properties
Accessible surface: 314.649	Positive charged surface: 212.791	Negative charged surface: 101.858	Volume: 129.375
Hydrophobic surface: 135.23	Hydrophilic surface: 179.419

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.