MMsINC Database Search


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MMsINC code: MMs03457153

Type: Neutral
Formula: C₁₈H₂₄N₂O₅

SMILES:

Oc1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(=O)N1CC(=O)CC1

InChI:

InChI=1/C18H24N2O5/c1-18(2,3)25-17(24)19-15(10-12-4-6-13(21)7-5-12)16(23)20-9-8-14(22)11-20/h4-7,15,21H,8-11H2,1-3H3,(H,19,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1123 kcal/mol

Physical Properties
Molecular Weight: 348.399 g/mol	logS: -2.71767	SlogP: 1.62937	Reactive groups: 0

Topological Properties
Globularity: 0.118913	Sterimol/B1: 2.43088	Sterimol/B2: 4.31125	Sterimol/B3: 5.13499
Sterimol/B4: 8.74973	Sterimol/L: 14.6109

Surface and Volume Properties
Accessible surface: 618.584	Positive charged surface: 390.612	Negative charged surface: 227.972	Volume: 333
Hydrophobic surface: 403.132	Hydrophilic surface: 215.452

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: no related molecules available.