MMsINC Database Search


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MMsINC code: MMs02647284

Type: Neutral
Formula: C₁₈H₂₆N₂O₄

SMILES:

OC1CC(N(C1)C(OCC(C)C)=O)C(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C18H26N2O4/c1-11(2)10-24-18(23)20-9-15(21)8-16(20)17(22)19-14-6-5-12(3)13(4)7-14/h5-7,11,15-16,21H,8-10H2,1-4H3,(H,19,22)/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6709 kcal/mol

Physical Properties
Molecular Weight: 334.416 g/mol	logS: -3.55703	SlogP: 2.46974	Reactive groups: 0

Topological Properties
Globularity: 0.0645795	Sterimol/B1: 2.53469	Sterimol/B2: 2.88821	Sterimol/B3: 4.48484
Sterimol/B4: 8.59048	Sterimol/L: 17.9714

Surface and Volume Properties
Accessible surface: 639.258	Positive charged surface: 436.115	Negative charged surface: 203.143	Volume: 334.125
Hydrophobic surface: 487.848	Hydrophilic surface: 151.41

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.