MMsINC Database Search


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MMsINC code: MMs00013494

Type: Neutral
Formula: C₈H₁₄N₂O₅

SMILES:

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

InChI:

InChI=1/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7655 kcal/mol

Physical Properties
Molecular Weight: 218.209 g/mol	logS: 0.14295	SlogP: -1.2322	Reactive groups: 0

Topological Properties
Globularity: 0.0495312	Sterimol/B1: 2.21676	Sterimol/B2: 2.60769	Sterimol/B3: 3.25493
Sterimol/B4: 5.24924	Sterimol/L: 14.0963

Surface and Volume Properties
Accessible surface: 432.675	Positive charged surface: 280.121	Negative charged surface: 152.554	Volume: 193.625
Hydrophobic surface: 133.954	Hydrophilic surface: 298.721

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs00013495
ACROSORGANICS-ZINC02384790