MMsINC Database Search


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MMsINC code: MMs01216904

Type: Neutral
Formula: C₁₈H₂₈N₂O₄

SMILES:

O(C(=O)c1n(C)c(C)c(C(=O)C(N(C(=O)CCC)C)C)c1C)CC

InChI:

InChI=1/C18H28N2O4/c1-8-10-14(21)19(6)13(5)17(22)15-11(3)16(18(23)24-9-2)20(7)12(15)4/h13H,8-10H2,1-7H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2629 kcal/mol

Physical Properties
Molecular Weight: 336.432 g/mol	logS: -2.48088	SlogP: 3.00754	Reactive groups: 0

Topological Properties
Globularity: 0.0364533	Sterimol/B1: 3.21191	Sterimol/B2: 3.47183	Sterimol/B3: 3.66401
Sterimol/B4: 5.92477	Sterimol/L: 19.562

Surface and Volume Properties
Accessible surface: 621.199	Positive charged surface: 450.723	Negative charged surface: 170.476	Volume: 344.375
Hydrophobic surface: 479.632	Hydrophilic surface: 141.567

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.