MMsINC Database Search


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MMsINC code: MMs03267514

Type: Neutral
Formula: C₇H₁₃NO₃

SMILES:

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

InChI:

InChI=1/C7H13NO3/c1-3-6(9)8-5-7(10)11-4-2/h3-5H2,1-2H3,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.0113 kcal/mol

Physical Properties
Molecular Weight: 159.185 g/mol	logS: -0.70762	SlogP: 0.0757	Reactive groups: 1

Topological Properties
Globularity: 0.0253468	Sterimol/B1: 2.37481	Sterimol/B2: 2.37568	Sterimol/B3: 2.99923
Sterimol/B4: 3.39878	Sterimol/L: 14.4995

Surface and Volume Properties
Accessible surface: 386.226	Positive charged surface: 283.524	Negative charged surface: 102.702	Volume: 158.375
Hydrophobic surface: 246.462	Hydrophilic surface: 139.764

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.