MMsINC Database Search


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MMsINC code: MMs00012523

Type: Neutral
Formula: C₆H₁₃NO₂

SMILES:

OC(=O)C(N)CCCC

InChI:

InChI=1/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3854 kcal/mol

Physical Properties
Molecular Weight: 131.175 g/mol	logS: -0.83716	SlogP: 0.5885	Reactive groups: 0

Topological Properties
Globularity: 0.0940553	Sterimol/B1: 2.80365	Sterimol/B2: 3.10642	Sterimol/B3: 3.31358
Sterimol/B4: 3.688	Sterimol/L: 11.1419

Surface and Volume Properties
Accessible surface: 334.596	Positive charged surface: 241.414	Negative charged surface: 93.1822	Volume: 137.75
Hydrophobic surface: 167.271	Hydrophilic surface: 167.325

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.