MMsINC Database Search


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MMsINC code: MMs02863414

Type: Neutral
Formula: C₈H₁₅NO₄

SMILES:

O(C(=O)CCC(N)C(O)=O)CCC

InChI:

InChI=1/C8H15NO4/c1-2-5-13-7(10)4-3-6(9)8(11)12/h6H,2-5,9H2,1H3,(H,11,12)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7861 kcal/mol

Physical Properties
Molecular Weight: 189.211 g/mol	logS: -0.29858	SlogP: 0.1317	Reactive groups: 1

Topological Properties
Globularity: 0.0422254	Sterimol/B1: 2.6672	Sterimol/B2: 3.13343	Sterimol/B3: 3.13591
Sterimol/B4: 3.96814	Sterimol/L: 14.5863

Surface and Volume Properties
Accessible surface: 418.752	Positive charged surface: 291.161	Negative charged surface: 127.592	Volume: 181.25
Hydrophobic surface: 211.817	Hydrophilic surface: 206.935

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.