MMsINC Database Search


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MMsINC code: MMs02859675

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.34 kcal/mol

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

Topological Properties
Globularity: 0.117908	Sterimol/B1: 2.02191	Sterimol/B2: 2.67365	Sterimol/B3: 3.27049
Sterimol/B4: 5.70682	Sterimol/L: 10.4806

Surface and Volume Properties
Accessible surface: 330.383	Positive charged surface: 228.769	Negative charged surface: 101.614	Volume: 138.25
Hydrophobic surface: 180.416	Hydrophilic surface: 149.967

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.