MMsINC Database Search


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MMsINC code: MMs03315846

Type: Neutral
Formula: C₇H₁₃NO₃

SMILES:

O(C(=O)C(=O)NCCC)CC

InChI:

InChI=1/C7H13NO3/c1-3-5-8-6(9)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)=25.3687 kcal/mol

Physical Properties
Molecular Weight: 159.185 g/mol	logS: -1.02747	SlogP: 0.0757	Reactive groups: 0

Topological Properties
Globularity: 0.0247085	Sterimol/B1: 2.37485	Sterimol/B2: 2.37578	Sterimol/B3: 3.14229
Sterimol/B4: 3.51944	Sterimol/L: 14.5252

Surface and Volume Properties
Accessible surface: 388.393	Positive charged surface: 277.071	Negative charged surface: 111.322	Volume: 159.5
Hydrophobic surface: 240.718	Hydrophilic surface: 147.675

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.