MMsINC Database Search


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MMsINC code: MMs02548088

Type: Neutral
Formula: C₁₈H₂₄N₂O₆

SMILES:

O(Cc1ccccc1)C(=O)N1CCN(CC1C(O)=O)C(OC(C)(C)C)=O

InChI:

InChI=1/C18H24N2O6/c1-18(2,3)26-16(23)19-9-10-20(14(11-19)15(21)22)17(24)25-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2841 kcal/mol

Physical Properties
Molecular Weight: 364.398 g/mol	logS: -2.77155	SlogP: 2.5955	Reactive groups: 0

Topological Properties
Globularity: 0.0636391	Sterimol/B1: 2.39261	Sterimol/B2: 4.54459	Sterimol/B3: 4.9297
Sterimol/B4: 7.18908	Sterimol/L: 17.0356

Surface and Volume Properties
Accessible surface: 642.29	Positive charged surface: 437.196	Negative charged surface: 205.094	Volume: 341.25
Hydrophobic surface: 466.725	Hydrophilic surface: 175.565

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02548089
OAKWOOD-ZINC04202587