MMsINC Database Search


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MMsINC code: MMs00012218

Type: Neutral
Formula: C₆H₁₁NO₃

SMILES:

O(C(=O)CNC(=O)C)CC

InChI:

InChI=1/C6H11NO3/c1-3-10-6(9)4-7-5(2)8/h3-4H2,1-2H3,(H,7,8)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.9368 kcal/mol

Physical Properties
Molecular Weight: 145.158 g/mol	logS: -0.50585	SlogP: -0.3144	Reactive groups: 1

Topological Properties
Globularity: 0.0288791	Sterimol/B1: 2.37478	Sterimol/B2: 2.3757	Sterimol/B3: 3.17966
Sterimol/B4: 3.3686	Sterimol/L: 12.9497

Surface and Volume Properties
Accessible surface: 357.153	Positive charged surface: 246.899	Negative charged surface: 110.254	Volume: 141.75
Hydrophobic surface: 227.047	Hydrophilic surface: 130.106

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.