MMsINC Database Search


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MMsINC code: MMs03812366

Type: Neutral
Formula: C₈H₁₅NO₃

SMILES:

O(C(=O)CNC(=O)CCCC)C

InChI:

InChI=1/C8H15NO3/c1-3-4-5-7(10)9-6-8(11)12-2/h3-6H2,1-2H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.1252 kcal/mol

Physical Properties
Molecular Weight: 173.212 g/mol	logS: -1.41085	SlogP: 0.4658	Reactive groups: 1

Topological Properties
Globularity: 0.0237676	Sterimol/B1: 2.37524	Sterimol/B2: 2.3754	Sterimol/B3: 3.13565
Sterimol/B4: 3.17511	Sterimol/L: 15.7424

Surface and Volume Properties
Accessible surface: 413.63	Positive charged surface: 325.156	Negative charged surface: 88.4733	Volume: 176.875
Hydrophobic surface: 293.94	Hydrophilic surface: 119.69

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.