MMsINC Database Search


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MMsINC code: MMs02861256

Type: Neutral
Formula: C₈H₁₃NO₆

SMILES:

O(CC)C(=O)NC(CCC(O)=O)C(O)=O

InChI:

InChI=1/C8H13NO6/c1-2-15-8(14)9-5(7(12)13)3-4-6(10)11/h5H,2-4H2,1H3,(H,9,14)(H,10,11)(H,12,13)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.62537 kcal/mol

Physical Properties
Molecular Weight: 219.193 g/mol	logS: -0.24251	SlogP: 0.0505	Reactive groups: 0

Topological Properties
Globularity: 0.0580234	Sterimol/B1: 2.48586	Sterimol/B2: 3.41089	Sterimol/B3: 3.63886
Sterimol/B4: 6.61273	Sterimol/L: 13.343

Surface and Volume Properties
Accessible surface: 436.241	Positive charged surface: 284.721	Negative charged surface: 151.52	Volume: 192.375
Hydrophobic surface: 174.859	Hydrophilic surface: 261.382

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02861257
PUBCHEM-ZINC02036232