MMsINC Database Search


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MMsINC code: MMs02320325

Type: Neutral
Formula: C₆H₁₃NO₂

SMILES:

OC(=O)CNC(CC)C

InChI:

InChI=1/C6H13NO2/c1-3-5(2)7-4-6(8)9/h5,7H,3-4H2,1-2H3,(H,8,9)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6463 kcal/mol

Physical Properties
Molecular Weight: 131.175 g/mol	logS: -0.20951	SlogP: 0.4591	Reactive groups: 0

Topological Properties
Globularity: 0.131355	Sterimol/B1: 2.00114	Sterimol/B2: 2.74676	Sterimol/B3: 3.21412
Sterimol/B4: 5.68774	Sterimol/L: 10.4738

Surface and Volume Properties
Accessible surface: 332.668	Positive charged surface: 234.36	Negative charged surface: 98.3073	Volume: 139.375
Hydrophobic surface: 179.565	Hydrophilic surface: 153.103

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.