MMsINC Database Search


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MMsINC code: MMs00006455

Type: Neutral
Formula: C₆H₁₃NO₂

SMILES:

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

InChI:

InChI=1/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.5083 kcal/mol

Physical Properties
Molecular Weight: 131.175 g/mol	logS: 0.10959	SlogP: 0.4444	Reactive groups: 0

Topological Properties
Globularity: 0.186173	Sterimol/B1: 2.20114	Sterimol/B2: 2.8775	Sterimol/B3: 3.4541
Sterimol/B4: 4.51076	Sterimol/L: 10.6227

Surface and Volume Properties
Accessible surface: 320.057	Positive charged surface: 218.962	Negative charged surface: 101.095	Volume: 136
Hydrophobic surface: 144.877	Hydrophilic surface: 175.18

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.