MMsINC Database Search


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MMsINC code: MMs02339586

Type: Neutral
Formula: C₆H₁₃NO₂

SMILES:

OC(=O)CCC(N)CC

InChI:

InChI=1/C6H13NO2/c1-2-5(7)3-4-6(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)=-5.35797 kcal/mol

Physical Properties
Molecular Weight: 131.175 g/mol	logS: 0.10959	SlogP: 0.5885	Reactive groups: 0

Topological Properties
Globularity: 0.0909557	Sterimol/B1: 2.62518	Sterimol/B2: 3.05051	Sterimol/B3: 3.07264
Sterimol/B4: 3.6536	Sterimol/L: 11.8533

Surface and Volume Properties
Accessible surface: 330.651	Positive charged surface: 238.885	Negative charged surface: 91.7662	Volume: 137.25
Hydrophobic surface: 164.057	Hydrophilic surface: 166.594

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.