MMsINC Database Search


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MMsINC code: MMs02255365

Type: Neutral
Formula: C₆H₁₃NO₂

SMILES:

OC(=O)C(N)(CCC)C

InChI:

InChI=1/C6H13NO2/c1-3-4-6(2,7)5(8)9/h3-4,7H2,1-2H3,(H,8,9)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.498 kcal/mol

Physical Properties
Molecular Weight: 131.175 g/mol	logS: -0.64915	SlogP: 0.5885	Reactive groups: 0

Topological Properties
Globularity: 0.229325	Sterimol/B1: 2.86667	Sterimol/B2: 3.00554	Sterimol/B3: 3.72542
Sterimol/B4: 4.0022	Sterimol/L: 10.4806

Surface and Volume Properties
Accessible surface: 319.907	Positive charged surface: 218.153	Negative charged surface: 101.755	Volume: 136.625
Hydrophobic surface: 149.873	Hydrophilic surface: 170.034

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.