MMsINC Database Search


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MMsINC code: MMs02255363

Type: Neutral
Formula: C₆H₁₃NO₂

SMILES:

OC(=O)C(N)(CC)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1199 kcal/mol

Physical Properties
Molecular Weight: 131.175 g/mol	logS: -0.3357	SlogP: 0.5885	Reactive groups: 0

Topological Properties
Globularity: 0.385984	Sterimol/B1: 2.40115	Sterimol/B2: 3.12515	Sterimol/B3: 3.53321
Sterimol/B4: 5.82287	Sterimol/L: 9.34882

Surface and Volume Properties
Accessible surface: 309.283	Positive charged surface: 211.474	Negative charged surface: 97.8094	Volume: 136.375
Hydrophobic surface: 145.352	Hydrophilic surface: 163.931

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.