MMsINC Database Search


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MMsINC code: MMs02379262

Type: Neutral
Formula: C₆H₁₁NO₂

SMILES:

OC(=O)C1(NCCC1)C

InChI:

InChI=1/C6H11NO2/c1-6(5(8)9)3-2-4-7-6/h7H,2-4H2,1H3,(H,8,9)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.949 kcal/mol

Physical Properties
Molecular Weight: 129.159 g/mol	logS: -0.23291	SlogP: 0.2131	Reactive groups: 0

Topological Properties
Globularity: 0.399318	Sterimol/B1: 2.04857	Sterimol/B2: 2.91094	Sterimol/B3: 3.73563
Sterimol/B4: 4.70178	Sterimol/L: 8.73547

Surface and Volume Properties
Accessible surface: 301.897	Positive charged surface: 215.436	Negative charged surface: 86.4618	Volume: 127.375
Hydrophobic surface: 177.594	Hydrophilic surface: 124.303

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.