MMsINC Database Search


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MMsINC code: MMs00008841

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8143 kcal/mol

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

Topological Properties
Globularity: 0.0966137	Sterimol/B1: 2.84567	Sterimol/B2: 3.09641	Sterimol/B3: 3.10634
Sterimol/B4: 3.85881	Sterimol/L: 11.1805

Surface and Volume Properties
Accessible surface: 332.239	Positive charged surface: 233.329	Negative charged surface: 98.9099	Volume: 137.375
Hydrophobic surface: 163.868	Hydrophilic surface: 168.371

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.