MMsINC Database Search


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MMsINC code: MMs01198655

Type: Neutral
Formula: C₂₃H₂₈N₂O₅

SMILES:

O(CC(=O)N(C(C(=O)c1c(C)c(n(C)c1C)C(OC)=O)C)CC=C)c1ccccc1

InChI:

InChI=1/C23H28N2O5/c1-7-13-25(19(26)14-30-18-11-9-8-10-12-18)17(4)22(27)20-15(2)21(23(28)29-6)24(5)16(20)3/h7-12,17H,1,13-14H2,2-6H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.129 kcal/mol

Physical Properties
Molecular Weight: 412.486 g/mol	logS: -3.77027	SlogP: 3.45254	Reactive groups: 0

Topological Properties
Globularity: 0.118358	Sterimol/B1: 3.86424	Sterimol/B2: 5.53686	Sterimol/B3: 5.56509
Sterimol/B4: 6.81188	Sterimol/L: 17.2455

Surface and Volume Properties
Accessible surface: 685.901	Positive charged surface: 440.537	Negative charged surface: 245.364	Volume: 410.5
Hydrophobic surface: 533.509	Hydrophilic surface: 152.392

Pharmacophoric Properties
Hydrogen bond donors: 0	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.