MMsINC Database Search


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MMsINC code: MMs00274286

Type: Neutral
Formula: C₁₂H₁₈N₂O₄

SMILES:

O=C1N(C2CCCCC2)C(=O)NC1CCC(O)=O

InChI:

InChI=1/C12H18N2O4/c15-10(16)7-6-9-11(17)14(12(18)13-9)8-4-2-1-3-5-8/h8-9H,1-7H2,(H,13,18)(H,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.48512 kcal/mol

Physical Properties
Molecular Weight: 254.286 g/mol	logS: -1.58516	SlogP: 1.1043	Reactive groups: 0

Topological Properties
Globularity: 0.0754364	Sterimol/B1: 3.3239	Sterimol/B2: 3.52371	Sterimol/B3: 3.99599
Sterimol/B4: 4.50026	Sterimol/L: 15.4927

Surface and Volume Properties
Accessible surface: 469.286	Positive charged surface: 322.05	Negative charged surface: 147.237	Volume: 232.5
Hydrophobic surface: 278.225	Hydrophilic surface: 191.061

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

MMs00274287
ASINEX-ZINC02518846