MMsINC Database Search


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MMsINC code: MMs02276093

Type: Neutral
Formula: C₈H₁₅NO₄

SMILES:

OC(=O)C(N)C(CCC)CC(O)=O

InChI:

InChI=1/C8H15NO4/c1-2-3-5(4-6(10)11)7(9)8(12)13/h5,7H,2-4,9H2,1H3,(H,10,11)(H,12,13)/t5-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0652 kcal/mol

Physical Properties
Molecular Weight: 189.211 g/mol	logS: -0.58948	SlogP: 0.2893	Reactive groups: 0

Topological Properties
Globularity: 0.21852	Sterimol/B1: 2.05438	Sterimol/B2: 2.54469	Sterimol/B3: 3.61603
Sterimol/B4: 7.51512	Sterimol/L: 10.6643

Surface and Volume Properties
Accessible surface: 376.521	Positive charged surface: 250.935	Negative charged surface: 125.585	Volume: 177.125
Hydrophobic surface: 137.166	Hydrophilic surface: 239.355

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02276094
NCID-ZINC01631041