MMsINC Database Search


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MMsINC code: MMs02361270

Type: Neutral
Formula: C₉H₁₇NO₄

SMILES:

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

InChI:

InChI=1/C9H17NO4/c1-2-3-6-14-8(11)5-4-7(10)9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.425 kcal/mol

Physical Properties
Molecular Weight: 203.238 g/mol	logS: -0.8138	SlogP: 0.5218	Reactive groups: 1

Topological Properties
Globularity: 0.033989	Sterimol/B1: 2.76722	Sterimol/B2: 3.02368	Sterimol/B3: 3.40704
Sterimol/B4: 3.62734	Sterimol/L: 15.8705

Surface and Volume Properties
Accessible surface: 453.874	Positive charged surface: 327.946	Negative charged surface: 125.928	Volume: 201.5
Hydrophobic surface: 246.864	Hydrophilic surface: 207.01

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.