MMsINC Database Search


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MMsINC code: MMs00456577

Type: Neutral
Formula: C₁₀H₁₆N₂O₅

SMILES:

OC(=O)C(NC(=O)C1NCCC1)CCC(O)=O

InChI:

InChI=1/C10H16N2O5/c13-8(14)4-3-7(10(16)17)12-9(15)6-2-1-5-11-6/h6-7,11H,1-5H2,(H,12,15)(H,13,14)(H,16,17)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1826 kcal/mol

Physical Properties
Molecular Weight: 244.247 g/mol	logS: -0.1578	SlogP: -0.8274	Reactive groups: 0

Topological Properties
Globularity: 0.0771552	Sterimol/B1: 2.99641	Sterimol/B2: 3.90163	Sterimol/B3: 4.73224
Sterimol/B4: 5.32648	Sterimol/L: 13.394

Surface and Volume Properties
Accessible surface: 465.275	Positive charged surface: 324.832	Negative charged surface: 140.443	Volume: 219.875
Hydrophobic surface: 219.313	Hydrophilic surface: 245.962

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

MMs00456578
AURORAFEINCHEMIE-ZINC03776573