MMsINC Database Search


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MMsINC code: MMs01026720

Type: Neutral
Formula: C₁₈H₂₆N₂O₄

SMILES:

O1c2c(N(CC1C)C(=O)CCC(=O)NCCCOCC)cccc2

InChI:

InChI=1/C18H26N2O4/c1-3-23-12-6-11-19-17(21)9-10-18(22)20-13-14(2)24-16-8-5-4-7-15(16)20/h4-5,7-8,14H,3,6,9-13H2,1-2H3,(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6112 kcal/mol

Physical Properties
Molecular Weight: 334.416 g/mol	logS: -2.61544	SlogP: 2.1235	Reactive groups: 0

Topological Properties
Globularity: 0.012551	Sterimol/B1: 2.6711	Sterimol/B2: 3.31642	Sterimol/B3: 4.88246
Sterimol/B4: 6.04902	Sterimol/L: 21.7979

Surface and Volume Properties
Accessible surface: 654.221	Positive charged surface: 484.673	Negative charged surface: 169.548	Volume: 336
Hydrophobic surface: 523.633	Hydrophilic surface: 130.588

Pharmacophoric Properties
Hydrogen bond donors: 1	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.